1 basic substance search techniques. 2 registy and caplus file registry substances file caplus...
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Basic Substance Search Techniques
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REGISTY and CAplus
File RegistrySUBSTANCES
File CAPlusDOCUMENTS
RegistryNumbers
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REGISTRY and CAplus• REGISTRY - substance identification information
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• CAPlus - source (document) information
REGISTY and CAplus
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REGISTRY Overview
• The REGISTRY file contains records for chemical substances registered by CAS from 1907 to the present.
• All types of chemical substances are indexed in the file: coordination compounds inorganic compounds metals and alloys organic compounds polymers nucleic acid and peptide sequences
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Organic48%
Polymers3%
Tabular Inorganics1%
Coordination5%
Alloys2%
Biosequences41%
REGISTRY Overview
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REGISTRY Overview
• The REGISTRY file is a chemical structure and dictionary database containing unique substance records as identified by the CAS Registry System.
• Each substance has its own CAS Registry Number
• 1 RN 1 Substance
1 Substance 1 (or plus) RN
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REGISTRY Overview
RNs Structure:
xxxxxx-yy-z
x - continuosly increasing number
y - 0 - 99 counter
z - random number (0 - 9) computer assigned
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REGISTRY Overview
03 JAN 2006 871080-87-4 (about 84 milions)
08 Apr 2005 848170-57-0 (about 82 milions)
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REGISTRY Record
Chemical names of all kinds
RN 26159-34-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (.alpha.S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (S)-CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, L-(-)- (8CI)OTHER NAMES:CN AleveCN ApranaxCN Naprosyn sodiumCN Naproxen sodiumCN Sodium (+)-6-methoxy-2-naphthalenepropionateCN Sodium d-2-(6-methoxy-2-naphthyl)propionateCN Sodium naprosynCN Sodium naproxen
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Formula, structure, properties and other information:
FS STEREOSEARCHMF C14 H14 O3 . NaCI COMLC STN Files: ADISINSIGHT, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CBNB, CHEMCATS, CHEMLIST, CIN, CSCHEM, DIOGENES, DRUGPAT, EMBASE, IMSDIRECTORY, IPA, MEDLINE, MRCK*, PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USAN, USPATFULL (*File contains numerically searchable property data) Other Sources: EINECS** (**Enter CHEMLIST File for up-to-date regulatory information)CRN (22204-53-1)
Absolute stereochemistry. Rotation (+).
continued on next page
REGISTRY Record
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Me
MeO
CO2HS
Na
REGISTRY Record
Formula, structure, properties and other information:
275 REFERENCES IN FILE CA (1907 TO DATE)
277 REFERENCES IN FILE CAPLUS (1907 TO DATE)
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=> help directory
=> help sfields => help dfields => help format => help properties
Properties in Registry
=> help calc => help eprop
=> help ic
=> help set units
=> help qrd
Usefull HelpsUsefull Helps
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Properties in Registry
=> e property data/faE1 1232 PR/FAE2 1232 PREFERRED REGISTRY NUMBER/FAE3 19036636 --> PROPERTY DATA/FAE3 19036636 --> PROPERTY DATA/FAE4 39936005 REF.CA/FAE5 573703 REF.CAD/FAE6 1448140 REF.CAOLD/FA. . . . . . . . . . . . . . . .E27 77084053 SOURCE OF REGISTRATION/FA77084053 SOURCE OF REGISTRATION/FA
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Source of registration in Registry=> e a/sr
**** START OF FIELD ****
E24 76 AMERICAN SOCIETY OF HOSPITAL PHARMACISTS/SR
E25 2694316426943164 CA/SRCA/SR
E26 72436 CA INDEX GUIDE OR RING SYSTEMS HANDBOOK/SR
E27 455238 CAOLD/SR
E28 105409105409 CAS CLIENT SERVICES/SRCAS CLIENT SERVICES/SR
E29 33181 CHEMICAL CATALOG/SR
E30 35014583501458 CHEMICAL LIBRARY/SRCHEMICAL LIBRARY/SR (also National Cancer Institute, NSC Number)
E31 898 ENVIRONMENT CANADA (EC)/SR
E32 27650 EUROPEAN UNION (EU)/SR
E33 4552563345525633 GENBANK/SRGENBANK/SR
E34 2998 OTHER STN DATABASES/SR
E35 83844 REACTION DATABASE/SR
E36 488 US ADOPTED NAMES COUNCIL (USAN)/SR
E37 3102 US ENVIRONMENTAL PROTECTION AGENCY (US EPA)/SR
E38 4180 US NATIONAL LIBRARY OF MEDICINE (NLM)/SR
E39 207 WORLD HEALTH ORGANIZATION (WHO)/SR
**** END OF FIELD ****
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Source of registration in RegistryRN 502486-72-8 REGISTRY
CN Cyclohexanepropanenitrile, .beta.,.beta.-diethyl- (9CI) (CA INDEX NAME)
OTHER NAMES:
CN NSC 103382CN NSC 103382
FS 3D CONCORD
MF C13 H23 N
SR Chemical LibrarySR Chemical Library
**PROPERTY DATA AVAILABLE IN THE 'PROP' FORMAT**
Et
Et
CNC CH2
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Properties in Registry
Calculated data
Experimental data
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REGISTRY has been enhanced with additional property values
• Nearly 495 million calculated properties• Over 1.75 million experimental properties
– Over 1.3 million single component substances in REGISTRY have been enriched with “tags” pointing to additional experimental data and CA references
• Over 180 different physical and chemical properties added
Properties in Registry
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Properties in Registry
Calculated data
Values for the calculated physical properties in the REGISTRY file were determined using CAS connection tables and software developed byAdvanced Chemistry Development, Inc.
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Calculated data
pKa for the most acidic and most basic centers in the molecule
Number of Hydrogen Donors / Acceptors
Number of Rotatable Bonds
Molecular Weight
Molar Solubility in water at various pHs
logP/logD (water-octanol partition coefficients)
Properties in Registry
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Properties in Registry
Calculated data
* Bioconcentration factor * Boiling point * Enthalpy of Vaporization * Flash point * Organic Carbon Adsorption Coefficient (Koc) * Vapor pressure
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Properties in Registry
Calculated data
Property Search Example Units ---------- ----------------- ------- Freely Rotatable Bonds S 2-5/FRB --- Hydrogen Donors S HD<=5 --- Hydrogen Acceptors S 1-3/HAC --- LogD S 2.21/LOGD --- LogP S LOGP<=3 --- Molar Solubility S SLB.MOL>=1 MOL/L Molecular Weight S MW<200 --- pKa S PKA<=-0.62 ---
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Properties in Registry
Experimental data
The source of experimental property data in the REGISTRY file is the SPRESI database produced by ZIC/VINITI and offered by Infochem. The data added to the REGISTRY file are from the journal and patent literature in the time period 1975-.
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Properties in RegistryExperimental data:
• Boiling Point • Density • Melting Point Polymorph Sublm Decomp • Optical Rotatory Power • Refractive Index• Electric Conductance• Electric Conductivity• Electric Resistance• Electric Resistivity• Glass Transition Temperature• Magnetic Moment• Median Letal Dose (LD50)• Tensile Strength
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Properties in Registry
Experimental data
Experimental Property Example Default Units ----------------------- ------- ------------- Boiling Point S 150-155/BP deg C Density S DEN>=1.002 g/cm**3 Melting Point S MP<=30 deg C Optical Rotatory Power S 70-80/ORP deg Refractive Index S 1.427/RI ---
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=> mp/fa and logp/fa 687370 MP/FA 12943949 LOGP/FAL2 609188 MP/FA AND LOGP/FA => d ide prop
Search example
Properties in Registry
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Spectra now available
• Over 114,000 C-13 NMR spectra for 80,000 substances • 28,000 IR absorption spectra for 16,000 substances• Field Availability (/FA) field:
– Carbon-13 NMR spectra – IR absorption spectra– IR spectra– Mass spectra– NMR spectra– Spectra
Properties in Registry
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Properties in Registry
=> e carbon/faE1 15245183 BP/FAE2 84016392 CA INDEX NAME/FAE3 0 --> CARBON/FAE4 80227 CARBON-13 NMR SPECTRA/FA
=> e4L1 80227 "CARBON-13 NMR SPECTRA"/FA
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=> d eprops L1 ANSWER 1 OF 80227 REGISTRY COPYRIGHT 2006 ACS on STN Experimental Properties (EPROP) PROPERTY (CODE) | VALUE | NOTE =====================+========+==========Carbon-13 NMR Spectra|Spectrum|(1) WSS (1) Spectral data were obtained from Wiley Subscription Services, Inc. (US) Experimental Property Tags (ETAG) PROPERTY | NOTE ==================+=======Proton NMR Spectra|(1) CAS (1) Yu, Jiangbo; Inorganic Chemistry 2005 V44(5) P1611-1618 CAPLUS
Properties in Registry
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Properties in Registry=> D ACC 849798-42-1 N.W ANSWER 1 REGISTRY COPYRIGHT 2006 ACS on STN Carbon-13 NMR Spectra / BINARY DATA / 04001.JPGSpectrum ID: CC-03-C_SPC-15856Temperature: 298 deg CSolvent: chloroform-d (865-49-6)Standard: tetramethylsilaneSpectrometer: JEOL FX-60Source: Spectral data are provided by Wiley Subscription Services, Inc. (US) COPYRIGHT 2006 ACS on STN START LOCAL KERMIT RECEIVE PROCESS BINARY DATA HAS BEEN DOWNLOADED TO MULTIPLE FILES 'IMAGEnnn.JPG'
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Properties in Registry
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Experimental property data tags (ETAG) show which references have property information
=> S L1 AND X-RAY DIFFRACTION PATTERN/ETAG
68 X-RAY DIFFRACTION PATTERN/ETAG
L2 1 L1 AND X-RAY DIFFRACTION PATTERN/ETAG
=> D RN IN HIT
L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN
RN 757235-20-4 REGISTRY
IN Aluminum, . . . . . . .
Experimental Property Tags (ETAG)
PROPERTY | NOTE
=========================+=======
X-Ray Diffraction Pattern|(1) CAS
(1) Cheng, Jung-An; Chemistry of Materials 2004 V16(15) P2862-2868
CAPLUS
Use EPROPS if you need to search all experimental property fields.
Click the hyperlink to view the related CAplus record. (STN® on the WebSM or STN Express, Version 8.0.)
Properties in Registry
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Click on the Full-text link in the CAplus record to see experimental data
ANSWER 1 CAPLUS COPYRIGHT 2005 ACS on STN
AN 2004:528452 CAPLUS Full-text
DN 141:284916
TI . . . . . . . . . . . . . . .
AU Cheng, Jung-An; Chen, Chin H.; Liao, Chi Hung
. . . . . . . . . . . . . .
Properties in Registry
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CAplus Overview• The CAplus file covers publications worldwide in all areas
of chemistry from 1907 to the present. File coverage includes applied chemistry, biological, organic, inorganic, analytical, and chemical engineering research.
• The CAplus file contains records selected fromInternational journal publications – approximately
8000 journals from >150 countriesPatents published by 50 countries and 2 international
organizationsReferences to every item listed in the tables of
contents of 1400 of the most often cited chemical journals (core journals)
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CAplus Overview
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CAplus RecordBibliographic part:
AN 2000:500182 CAPLUSDN 133:281729TI Selective cyclooxygenase-2 inhibitors: heteroaryl modified 1,2-diarylimidazoles are potent, orally active antiinflammatory agentsAU Khanna, Ish K.; Yu, Yi; Huff, Renee M.; Weier, Richard M.; Xu, Xiangdong; Koszyk, Francis J.; Collins, Paul W.; Cogburn, J. Nita; Isakson, Peter C.; Koboldt, Carol M.; Masferrer, Jaime L.; Perkins, William E.; Seibert, Karen; Veenhuizen, Amy W.; Yuan, Jinhua; Yang, Dai- Chang; Zhang, Yan Y.
continued on next page
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Bibliographic part:
CS Discovery Medicinal Chemistry and Inflammatory Disease Research, Pharmacia Corporation, Skokie, IL, 60077, USASO J. Med. Chem. (2000), 43(16), 3168-3185 CODEN: JMCMAR; ISSN: 0022-2623PB American Chemical SocietyDT JournalLA EnglishCC 28-9 (Heterocyclic Compounds (More Than One Hetero Atom)) Section cross-reference(s): 1, 7
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CAplus Record
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Abstract:
GI
AB A series of heteroaryl modified 1,2- diarylimidazoles has been synthesized and found to be potent and highly selective (1000-9000-fold) inhibitors of the human COX-2. 3-Pyridyl-derived COX-2 selective inhibitor I exhibited excellent activity in
o o o series of diarylimidazoles are discussed.
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N
N
N
CF3N
N
CF3
S
NM
SO2Me SO2NH2
e
I II
CAplus Record
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Indexing:
ST diarylimidazole prepn cyclooxygenase inhibitor; imidazole aryl prepn cyclooxygenase inhibitor; inflammation inhibitor arylimidazole; structure activity arylimidazole inflammation inhibitorIT Structure-activity relationship (antiinflammatory; prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)IT Anti-inflammatory agents (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure- activity relationship of arylimidazoles)
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CAplus Record
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Indexing:
IT 39391-18-9 RL: BPR (Biological process); BIOL (Biological study); PROC (Process) (cyclooxygenase-2; prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)IT 177660-77-4P 177660-79-6P 177660-84-3P 177660-88-7P 298204-66-7P RL: BAC (Biological activity or effector, except adverse); RCT (Reactant); SPN (Synthetic preparation); BIOL (Biological study); PREP (Preparation) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure- activity relationship of arylimidazoles)
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CAplus Record
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IT 177660-66-1P 177660-72-9P 177660-73-0P 177660-78-5P 177660-80-9P 177660-81-0P 177660-82-1P 177660-83-2P 177660-85-4P 177660-86-5P 177660-89-8P 177660-90-1P 177660-91-2P 177660-92-3P 177660-93-4P
o o o 194467-37-3P 194467-38-4P 194467-39-5P 194467-40-8P 194467-41-9P 194467-42-0P 194467-44-2P 194467-60-2P 194467-62-4P 194467-64-6P 298204-42-9P 298204-43-0P 298204-44-1P 298204-47-4P 298204-49-6P 298204-52-1P 298204-67-8P 298204-68-9P 298204-69-0P 298204-70-3P 298204-71-4P RL: BAC (Biological activity or effector, except adverse); SPN (Synthetic preparation); BIOL (Biological study); PREP (Preparation) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)
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Indexing:
CAplus Record
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Indexing:
IT 70-23-5 70-57-5, 5-Methylnicotinamide 100-54-9, 3-Cyanopyridine 104-96-1, 4-(Methylthio)aniline 110-13-4, Acetonylacetone 431-35-6, 3-Bromo-1,1,1-trifluoroacetone 693-95-8, 4-Methylthiazole 920-37-6 1003-67-4, 4-Picoline N-oxide 1122-72-1 2065-75-0, Bromomalonaldehyde 2208-07-3 2369-19-9 3222-56-8, 2-Methylnicotinic acid 6325-93-5 13472-85-0 20826-03-3 20826-04-4 21917-76-0 26562-24-3 30766-22-4, Methyl 5-hydroxynicotinate 35166-33-7 177662-76-9 RL: RCT (Reactant) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)
o o o continued on next page
CAplus Record
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RE.CNT 56RE(1) Allison, M; New Engl J Med 1992, V327, P749 MEDLINE(2) Ankersen, M; Acta Chem Scand 1989, V43, P793 CAPLUS(3) Bohl, D; Int J Clin Pharmacol Ther Toxicol 1990, V28, P416 MEDLINE(4) Boltze, V; Arzneim-Forsch 1980, V30, P1314(5) Brogden, R; Drugs 1978, V16, P97 CAPLUS(6) Celecoxib; Drugs Future 1997, V22, P711(7) Clive, D; New Engl J Med 1984, V310, P563 CAPLUS(8) Comins, D; J Org Chem 1990, V55, P69 CAPLUS(9) Cornforth, J; J Chem Soc 1948, P1969(10) Engelhardt, G; Inflam Res 1995, V44, P423 CAPLUS
ooo(56) Xie, W; Proc Natl Acad Sci U S A 1991, V88, P2692 CAPLUS
Cited references:
CAplus Record
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Chemical Name Searching
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3. Locate relevant references.
2. Locate the CAS RN of interest.
1. Logon to STN
Search Strategy
4. Logoff from STN.
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STN Command Line Format
• The general format for entering a command on STN is=> Command Instructions <Enter key>
• For example, to enter the REGISTRY database:=> FILE REGISTRY <Enter key>
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Tools for Online Searching
Use this command When you want to Format Example
FILE Enter a file
=> FILE REGISTRY
E (EXPAND) Open the database index at a term to see if it is in the database
=> E ASPIRIN/CN
S (SEARCH) Search for records containing your search term(s) and create a n answer set (L#) of those records
=> S ASPIRIN/CN
D (DISPLAY) Look at answers => D L1 1 IDE
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The DISPLAY command requires three pieces of instruction:
The default for each of these items in REGISTRY is:
Answer set L -number
Last L-number created
Number(s) of answers
First answer of the answer set
Answer number input options:
1, 5 displays answers 1 and 5
1–5 displays answers 1–5
Format
IDE (substance identification information)
Tools for Online Searching
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Chemical Name Search
Who sells naphthol AS-OL phosphate?
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Chemical Name Search
=> fil reg => naphthol as-ol phosphate/cnL1 1 NAPHTHOL AS-OL PHOSPHATE/CN
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Chemical Name Search
L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2002 ACSRN 84522-15-6 REGISTRYCN 2-Naphthalenecarboxamide, N-(2-methoxyphenyl)-3- (phosphonooxy)- (9CI) (CA INDEX NAME)OTHER NAMES:CN Naphthol AS-OL phosphateFS 3D CONCORDMF C18 H16 N O6 PCI COMSR Commission of European CommunitiesLC STN Files: CA, CAPLUS, CHEMCATS, CHEMLIST, CSCHEM
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Chemical Name Search
=> fil chemcats => l1L2 3 L1 => d 1-3 all
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Chemical Name Search
L2 ANSWER 1 OF 3 CHEMCATS COPYRIGHT 2002 ACSAccession No. (AN): 2000:195495 CHEMCATSCatalog Name (CO): SIGMAPublication Date (PD): 30 Oct 2001Order Number (ON): N0393Chemical Name (CN): Naphthol AS-OL phosphateCAS Registry No. (RN): 84522-15-6
PRICES Quantity : 1 1G, Price: inquire:N0393-1G
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Chemical Name Search
SIGMA-ALDRICH S.r.l.Via Gallarate, 154Numero Verde: 167-827018Milano, 20151Italy Phone: 39 2 3341 7310Fax: 39 2 3801 0737Email: [email protected]
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Chemical Name Search
L2 ANSWER 2 OF 3 CHEMCATS COPYRIGHT 2002 ACSAccession No. (AN): 1998:291237 CHEMCATSCatalog Name (CO): Research Organics Catalog of BiochemicalsPublication Date (PD): 1 Feb 2000Order Number (ON): 0352NChemical Name (CN): Naphthol AS-OL phosphateCAS Registry No. (RN): 84522-15-6
PRICES Quantity : N/A, Price: contact supplier
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Chemical Name Search
=> fil cschem => l1L3 1 L1
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Chemical Name Search
L3 ANSWER 1 of 1 CSCHEM COPYRIGHT 2002 CHEM SOURCESAN 116830 CSCHEMRN 84522-15-6CN NAPHTHOL-AS-OL-PHOSPHATECOC INSUS CO ICN Biomedicals, Inc. NSKJP Nippon Shokubai Co., Ltd. Osaka Head Office REO Research Organics, Inc. (BLK) SIGUS Sigma Chemical Company
=> sel coc SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L3 1- COC : 4 TERMS
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Chemical Name Search
=> fil cscorp => l4L5 4 L4 => d 1-4 all
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Chemical Name Search
L5 ANSWER 3 OF 4 CSCORP COPYRIGHT 2002 CHEM SOURCESAN 3900 CSCORP FS INTERNATIONALCOC NSKJPCO Nippon Shokubai Co., Ltd. Osaka Head Office
CO ICN Biomedicals S.r.l.CA Palazzo Canova 20090 Segrate-MI Italy - Centro Direzionale Milano 2 (SALES) Phone: 800 011643 Telefax: 800 255 220
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What has been reported on the substance called 3-hydroxytamoxifen?
Chemical Name Search
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=> fil reg=> E 3-HYDROXYTAMOXIFEN/CNE1 1 3-HYDROXYSULFOLANE-4-SULFONIC ACID SODIUM SALT/CNE2 1 3-HYDROXYTACRINE/CNE3 1 --> 3-HYDROXYTAMOXIFEN/CNE4 1 3-HYDROXYTERPHENYLLIN/CNE5 1 3-HYDROXYTERPHENYLLIN TETRAACETATE/CNE6 1 3-HYDROXYTETRACOSANOIC ACID/CNE7 1 3-HYDROXYTETRADECANAL/CNE8 1 3-HYDROXYTETRADECANE-1-SULFONIC ACID SULTONE/CNE9 1 3-HYDROXYTETRADECANEDIOIC ACID/CNE10 1 3-HYDROXYTETRADECANOIC ACID/CNE11 1 3-HYDROXYTETRADECENEDIOIC ACID/CNE12 1 3-HYDROXYTETRAHYDROFURAN/CN
Which kind of indexing is used in CN Field?
Chemical Name Search
62
=> S 3-HYDROXYTAMOXIFEN/CN
OR
=> S E3L1 1 3-HYDROXYTAMOXIFEN/CN
Chemical Name Search
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=> D L1 1 IDEL1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2000 ACSRN 82413-20-5 REGISTRYCN Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy] phenyl]-2-phenyl-1-butenyl]- (9CI) (CA INDEX NAME)
o o oOTHER NAMES:CN 3-Hydroxytamoxifen
o o oDouble bond geometry as shown.
Et
Me2N Ph
HO
O
E
OR: => D L1
Chemical Name Search
64
1. Enter CAplus
=> FILE CAPLUS
2. Search the CAS RN
=> S L1L2 147 L1
Chemical Name Search
65
=> D SCANTI Treatment of psoriasisST psoriasis treatment calmodulin antagonist; tamoxifen metabolite psoriasis treatment; droloxifene metabolite psoriasis treatmentIT Pharmaceutical dosage forms (calmodulin antagonists in, for psoriasis treatment)
o o oIT 522-51-0, Dequalinium chloride 6707-58-0, Dequalinium 22260-51-1, Bromocriptine mesylate 22916-47-8, Miconazole 25614-03-3, Bromocriptine 30484-77-6 31750-48-8, N-Desmethyl tamoxifen 52468-60-7, Flunarizine 68047-06-3, 4-Hydroxy tamoxifen 82413-20-5, Droloxifene 83647-33-0 157568-01-9 RL: BIOL (Biological study) (as calmodulin antagonist for psoriasis treatment)
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):1
Chemical Name Search
66
o o oTI Two-step method for the production of E-1-[4'-(2-dimethylaminoethoxy)phenyl]-1-(3'- hydroxyphenyl)-2-phenyl-1-butene (droloxifene)ST droloxifene two step prepn; antiestrogenic prepn droloxifen
o o oIT 82413-20-5P, Droloxifene RL: SPN (Synthetic preparation); THU (Therapeutic use); BIOL (Biological study); PREP (Preparation); USES (Uses) (two-step method for the prodn. Of droloxifene)
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):0
Chemical Name Search
67
Tips for Chemical Name Searching
If the chemical name contains:
SuperscriptsSubscriptsItalic letters/numbers
DICHLOROMETHANE-D2
Then your action is:
Ignore the italicization or the fact that a character is super/subscripted
=> S DICHLOROMETHANE-D2/CN
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If the chemical name contains:
Greek letters:α- ACETYLNAPHTHALENE
Then your action is:
Spell out the name of the Greek letter and place a period before and after the name of the Greek letter
=> S .ALPHA.-ACETYLNAPHTHALENE/CN
Tips for Chemical Name Searching
69
If the chemical name contains:
Primes (apostrophes)
N,N’-DIMETHYL-1,2-ETHANEDIAMINE
Then your action is:
Place quotation marks (“ ”) around the entire name
=> S “N,N’-DIMETHYL-1,2-ETHANEDIAMINE”/CN
Tips for Chemical Name Searching
70
If the chemical name contains:
Parentheses
2-(1-ACETOXYETHYL)FURAN
Then your action is:
Place quotation marks (“ ”) around the entire name
=> S “2-(1-ACETOXYETHYL)FURAN”/CN
Tips for Chemical Name Searching
71
If the chemical name contains:
Brackets
BENZO[B]THIOPHENE
Then your action is:
Replace brackets with parentheses and place quotation marks (“ ”) around the entire name
=> E “BENZO(B)THIOPHENE”/CN
Tips for Chemical Name Searching
72
Tips for Trade Name SearchingRULES
Letters followed by numbers:
=> S SR 344/CN
Numbers followed by letters:
=> S 25055N
Letters between numbers:
=> S 23F203
Examples: M 0967E, D 450HF30, CS 03DE-FT2A
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Skills Practice
Find RNs:
Dichloromethane-d2
6,7-Dihydro-1H-cyclopenta[gh]perimidine
N,N',N''-Trinitroso-1,3,5-hexahydrotriazine
Tricyclo[6.2.0.02,10]decane
,,-Trifluorostyrene
GR117289X
1-4-Corticotropin
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Modify the search question:
Locate references discussing the preparation of 3-hydroxytamoxifen?
CAS ROLESCAS ROLES
CAS Roles
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• A Quick Reference Card on CAS Roles is available:
http://info.cas.org/ONLINE/QR/casroles.pdf
• The CAS Roles on STN User Guide contains a complete description of CAS Roles, search strategies, and a list of compound class index headings to which CAS Roles are applied.
http://www.cas.org/ONLINE/UG/roles.pdf
CAS Roles
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• Powerful CAS indexing terms that enable you to search for precise information on substances
• Assigned to every indexed substance and to every indexed substance and to
controlled index terms for classes of compoundscontrolled index terms for classes of compounds
CAS Roles
Introduced in 1994
77
• CAS Roles are assigned to
– every chemical substance indexed via CAS RN
• e.g. 50-00-0, formaldehyde
– controlled index terms for classes of compounds
• e.g., aldehydes, immunoglobulins, and fluoropolymers
• As many roles as necessary are used
CAS Roles
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TI Synthesis of stereoselective exocyclic double bonds by the use of palladium catalystsIT Double bond Stereochemistry (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)IT Alkenes, preparation RL: SPN (Synthetic preparation); PREP (Preparation)RL: SPN (Synthetic preparation); PREP (Preparation) (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)IT 7440-05-3, Palladium, uses RL: CAT (Catalyst use); USES (Uses)RL: CAT (Catalyst use); USES (Uses) (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)
CAS ROLES linked to substances (same IT)CAS ROLES linked to substances (same IT)
CAS Roles
79
CAS Roles ANST Analytical Study ANT Analyte AMX Analytical Matrix ARG Analytical Reagent Use ARU Analytical Role, Unclassified
BIOL Biological Study ADV Adverse Effect, Including Toxicity AGR Agricultural Use BAC Biological Activity or Effector, Except Adverse (1) BCP Biochemical Process (2) BMF Bioindustrial Manufacture BOC Biological Occurrence BPN Biosynthetic PreparationBPN Biosynthetic Preparation BPR Biological Process (1) BSU Biological Study, Unclassified BUU Biological Use, Unclassified COS Cosmetic Use (2) DGN Diagnostic Use (2) DMA Drug Mechanism of Action (2) FFD Food or Feed Use MFM Metabolic Formation NPO Natural Product Occurrence (2) PAC Pharmacological Activity (2) PKT Pharmacokinetics (2) THU Therapeutic Use
CMBI Combinatorial Study (2) CPN Combinatorial Preparation (2) CRT Combinatorial Reactant (2) CRG Combinatorial Reagent (2) CST Combinatorial Study (2) CUS Combinatorial Use (2
FORM Formation, Nonpreparative FMU Formation, Unclassified GFM Geological or Astronomical Formation MFM Metabolic Formation (1)
OCCU Occurrence BOC Biological Occurrence (1) GOC Geological or Astronomical Occurrence NPO Natural Product Occurrence(2) OCU Occurrence, Unclassified POL Pollutant
80
CAS Roles PREP Preparation BMF Bioindustrial Manufacture BPN Biosynthetic PreparationBPN Biosynthetic Preparation BYP Byproduct CPN Combinatorial Preparation(2) IMF Industrial Manufacture PNU Preparation, Unclassified PUR Purification or Recovery SPN Synthetic Preparation
PROC Process BCP Biochemical Process (2) BPR Biological Process (1) GPR Geological or Astronomical Process PEP Physical, Engineering, or Chemical Process CPS Chemical Process (2) EPR Engineering Process (2) PYP Physical Process (2) REM Removal or Disposal
RACT Reactant or Reagent(2,3) RCT Reactant (3) CRT Combinatorial Reactant(2) RGT Reagent (2) CRG Combinatorial Reagent (2)
USES Uses AGR Agricultural Use ARG Analytical Reagent Use BUU Biological Use, Unclassified CAT Catalyst Use COS Cosmetic Use (2) CUS Combinatorial Use (2) DEV Device Component Use DGN Diagnostic Use (2) FFD Food or Feed Use MOA Modifier or Additive Use NUU Other Use, Unclassified (4) POF Polymer in Formulation TEM Technical or Engineered Material Use THU Therapeutic Use
Standing alone roles MSC MiscellaneousPRP Properties
81
Super Roles
• 9 Super Roles (4 letter codes)– ANST Analytical Study– BIOL Biological Study– CMBI Combinatorial Study– FORM Formation, Nonpreparative– MSC* Miscellaneous– OCCU Occurrence– PREP Preparation– PROC Process– PRP* Properties– RACT Reactant or Reagent– USES Uses
82
Specific Roles
• Specific Roles (3 letter codes)– most up-posted to the 9 super roles– Example: CAT Catalyst also posted to USES– not up-posted:
MSC Miscellaneous PRP Properties
83
Customizing Role Display
=> SET ROLESENTER OFF, CODES OR (TEXT):CODESSET COMMAND COMPLETED
L1 ANSWER 1 OF 36968 CAPLUS COPYRIGHT 2001 ACSIT 7440-05-3, Palladium RL: DEV; USES
=> SET ROLES TEXTSET COMMAND COMPLETED
L1 ANSWER 1 OF 36968 CAPLUS COPYRIGHT 2001 ACSIT 7440-05-3, Palladium RL: DEV (Device component use); USES (Uses)
84
CAS Roles=> fil caplus=> help roles Overview of CAS role changes . . . . . . . 1. . . . . . . . . . . . . . . 2. . . . . . . . . . . . . . .
List of CAS Roles ANST Analytical Study ANT Analyte AMX Analytical Matrix ARG Analytical Reagent Use ARU Analytical Role, Unclassified BIOL Biological Study . . . . . . . . . . . . . . . . .
85
CAS Roles
=> e ant/rlE# FREQUENCY AT TERM-- --------- -- ----E1 1001098 10 ANST/RLE2 0 5 ANST VALID VOL. 66 (1967) TO PRESENT/RLE3 780201 4 --> ANT/RLE4 0 2 ANT VALID VOL. 66 (1967) TO PRESENT/RLE5 124922 6 ARG/RL. . . . . . . . . . . . . . . . .
86
CAS Roles
=> e e3+allE23 1001098 BT1 ANST/RLE24 0 BT1 ANST valid Vol. 66 (1967) to present/RLE25 780201 --> ANT/RLE26 780201 Analyte/RL NOTE Vol. 66 (1967) to present - Assigned a substance in studies where the substance is being detected, . . . . . . . . . . . . . . . . . . . . . . . ********** END **********
87
• Roles are “linked” (L) to substances -
IInn tthheessee ffiilleess CCAASS RRoolleess ccaann bbee
CAplus HCAplus ZCAplus
Searched and Displayed
CASREACT
MARPAT
Displayed only
CAS Roles
88
Between these dates CAS Roles were October 1994-present Intellectually assigned
1967–October 1994 Algorithmically (computer) assigned. Some records only get super roles based on information available.
Pre-1967 Not yet assigned
CAS Roles
89
• Roles assigned by computer algorithm
• Most records from this time were only assigned Super roles, based on available information
• Include super role as part of search strategy
=> S NITRO COMPOUNDS (L) BIOL/RL AND PY<1995
=> s ASPARAGUS (L) USES/RL AND PY<1995
CAS Roles 1907 - 1994
90
Display formats that show CAS Roles
• RL
• IT
• HITIND
• HITRN
• HITSTR
• IND
• SAM
• SCAN
• ALL
91
Chemical Name Search Refinement
=> fil reg
=> S 3-HYDROXYTAMOXIFEN/CN
L1 1 3-HYDROXYTAMOXIFEN/CN
92
=> file caplus
=> S L1/PREP 147 L1 2680398 PREP/RLL3 8 L1/PREP (L1 (L) PREP/RL)
Valid syntax only for RNs containig L
Valid syntax in any case
Chemical Name Search Refinement
93
=> D SCANTI Two-step method for the production of E-1- [4'-(2-dimethylaminoethoxy)phenyl]-1-(3'- hydroxyphenyl)-2-phenyl-1-butene (droloxifene)ST droloxifene two step prepn; antiestrogenic prepn droloxifene
o o oIT 82413-20-5P, Droloxifene RL: SPN (Synthetic preparation); THU (Therapeutic use); BIOL (Biological study); PREP (Preparation); USES (Uses) (two-step method for the prodn. of droloxifene)
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):0
Chemical Name Search Refinement
94
• BIB = bibliographic information (the default) plus some citations
• CBIB = bibliographic information in a compressed form
• ABS = abstract with grafics (if available)• AB = only abstract • ALL = full record, with all citations
Chemical Name Search Refinement
Display format in CAPlus
95
Chemical Name Search Refinement
Find papers and patents on methods of biosynthesis or large-scale biosynthetic preparation of calcitonin.
96
1. Locate CAS RN in REGISTRY file
2. Enter CAplus, identify appropriate CAS Role
3. Locate references citing substance
in desired role
p. 11 Chemical Name Search Refinement
97
=> FILE REGISTRY
=> E CALCITONIN/CNE1 1 CALCITEX 902/CNE2 1 CALCITIC LIMESTONE/CNE3 1 --> CALCITONIN/CNE4 1 CALCITONIN (BUFO JAPONICUS)/CN•••
=> S E3
Chemical Name Search Refinement
98
=> D L1L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2001 ACSRN 9007-12-9 REGISTRYCN Calcitonin (9CI) (CA INDEX NAME)OTHER NAMES:CN CalcitrinCN ThyrocalcitoninMF UnspecifiedCI PMS, COM, MANPCT Manual registrationLC STN Files: AGRICOLA, AIDSLINE, ANABSTR, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CABA, CANCERLIT, CAPLUS, CBNB, CEN, CHEMCATS, CHEMLIST, CIN, CSCHEM, DDFU, DIOGENES, DRUGNL, DRUGU, DRUGUPDATES, EMBASE, HSDB*, IFICDB,IFIPAT, IFIUDB, IMSDIRECTORY, IPA, MEDLINE, MRCK*, NAPRALERT, NIOSHTIC,PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USPATFULL
Chemical Name Search Refinement
99
Identify CAS Roles
=> FILE CAPLUS
=> E BMF+ALL/RLE1 4814071 BT1 BIOL/RLE2 2734101 BT1 PREP/RLE3 42279 --> BMF/RLE4 42279 Bioindustrial Manufacture/RL NOTE For commercial-scale biomanufacture of the substance. •••
=> E BPN+ALL/RLE1 4814071 BT1 BIOL/RLE2 2734101 BT1 PREP/RLE3 59633 --> BPN/RLE4 59633 Biosynthetic Preparation/RL NOTE For lab-scale biosynthesis •••
100
=> FILE CAPLUS
=> S L1/BPN or L1/BMF
Multiple roles on REGISTRY L-numbers can be searched using the OR operator.
Or:=> S L1(L)(BPN or BMF)/RL
Chemical Name Search Refinement
101
=> D SCAN TI HIT
L2 58 ANSWERS CAPLUS COPYRIGHT 2001 ACSTI Large-scale preparation of recombinant human calcitonin from a multimeric fusion protein produced in Escherichia coliIT 9007-12-9P, Calcitonin RL: BMF (Bioindustrial manufacture); BIOL (Biological study); PREP (Preparation)(large-scale prepn. of recombinant human calcitonin from multimeric fusion protein produced in Escherichia coli)
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):3
Chemical Name Search Refinement
102
• VancomycinVancomycin
• Are there any recent combinatorial studies aimed at restoring the potency of this important antibiotic through chemical manipulation of the vancomycin structure?
CAS Roles
103
=> FILE REG
=> S VANCOMYCIN/CN
L1 1 VANCOMYCIN/CN
=> FILE CAPLUS
=> S L1(L) CMBI/RL 4084 L1 107 L1/D 202 CMBI/RLL2 1 (L1 OR L1/D) (L) CMBI/RL
CAS Roles
104
=> D BIB ABS HITL2 ANSWER 1 OF 1 CAPLUS COPYRIGHT 2002 ACSAN 2001:689112 CAPLUS Full-textDN 136:70060TI Synthesis and biological evaluation of vancomycin
dimers with potent activity against vancomycin- resistant bacteria: target-accelerated combinatorial synthesis
AU Nicolaou, K. C.; Hughes, Robert; Cho, Suk Young; Winssinger, Nicolas; Labischinski, Harald; Endermann, Rainer
CS Department of Chemistry and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA, 92037, USA
SO Chemistry--A European Journal (2001), 7(17), 3824-3843 CODEN: CEUJED; ISSN: 0947-6539PB Wiley-VCH Verlag GmbHDT JournalLA English
o o o
CAS Roles
105
I am specifically interested in process engineering studies for industrial scale separation of enantiomers.
Can the roles help?
CAS Roles
106
=> FILE CAPLUS
=> S (RESOLUTION OR SEPARATION) AND ENANTIOMER
77006 RESOLUTION
831 RESOLUTIONS
O O O
514324 SEPARATION
(SEPARATION OR SEPN)
18336 ENANTIOMER
19852 ENANTIOMERS
28986 ENANTIOMER
(ENANTIOMER OR ENANTIOMERS)
L1 10974 (RESOLUTION OR SEPARATION) AND ENANTIOMER
CAS Roles
107
=> S L1 AND EPR/RL
1778 EPR/RL
L2 2 L1 AND EPR/RL
CAS Roles
108
=> D 1-2 BIB ABS HITIND
L2 ANSWER 1 OF 2 CAPLUS COPYRIGHT 2002 ACS
AN 2001:823763 CAPLUS Full-text
DN 136:104180
TI Electrodialysis System for Large-Scale Enantiomer
Separation
AU van der Ent, Ed M.; Thielen, Tom P. H.; Stuart, Martien A. Cohen; van der Padt, Albert; Keurentjes, Jos T. F.
o o o
AB A system was developed for large-scale enantiomer sepns that can be regarded as the scale-up of a capillary electrophoresis system.
o o o
CAS Roles
109
L2 ANSWER 2 OF 2 CAPLUS COPYRIGHT 2002 ACS
AN 2001:740268 CAPLUS Full-text
DN 136:87457
TI Modelling multiple chemical equilibria in chiral partition systems
AU Koska, J.; Haynes, C. A.
o o o
AB Ligand-exchange chiral extn. (LEXCEX) technol. For large-scale continuous resolution of enantiomers of amino acids and chiral therapeutics and drug precursors was studied. LEXCEX is based on the
o o o
IT Ligands
RL: EPR (Engineering process); NUU (Other use, unclassified); PEP (Physical, engineering or . . .
CAS Roles
110
• Titanium dioxide, CAS RN 13463-67-7, is used in many applications from paints to fillers in plastics.
• I am only interested in the use of TiO2
in cosmetics, starting from 2002, but I don’t want to restrict myself to any specific cosmetic application.
CAS Roles
111
=> FILE HCAPLUS=> SET RANGE=2002,SET COMMAND COMPLETED
=> S 13463-67-7 (L) COS/RL
REG1stRY INITIATED
o o o
L2 1296 L1
875 COS/RL
L3 55 L2 (L) COS/RL
CAS Roles
112
If we search on the generic cosmetic search term in the basic index, we get fewer answers
=> S 13463-67-7 (L) COS?
REG1stRY INITIATED
L5 1296 L4
7527 COS?
L6 31 L5 (L) COS?
CAS Roles
113
=> D SCAN L3 TI HIT
L3 55 ANSWERS HCAPLUS COPYRIGHT 2002 ACS
TI Methods of enhancing delivery of oil-soluble skin care actives using silicones
IT 58-95-7, Vitamin E acetate 68-26-8, Retinol
o o o
13463-67-7, Titanium dioxide, biological
studies 23089-26-1, (-)--Bisabolol o o o
RL: COS (Cosmetic use); BIOL (Biological study); USES (Uses)
(cosmetic emulsions containing silicone
elastomers for enhancement of delivery of oil-soluble skin care actives)
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):2
CAS Roles
114
Searching CAS Roles in File Registry
115
• 9 Super Roles (4 letter codes)– ANST Analytical Study– BIOL Biological Study– CMBI Combinatorial Study– FORM Formation, Nonpreparative– MSC* Miscellaneous– OCCU Occurrence– PREP Preparation– PROC Process– PRP* Properties– RACT Reactant or Reagent– USES Uses
CAS Roles in Registry
116
CAS Roles in Registry
REGISTRY search field Substances in CAPlus Document types
/RL Specific substances All document types/RLD Non-specific substances All document types/RLS All All document types
/RL.P Specific substances Patents/RLD.P Non-specific substances Patents/RLS.P All Patents
/RL.NP Specific substances Non-patent documents/RLD.NP Non-specific substances Non-patent documents/RLS.NP All Non-patent documents
Search Fields for super roles and document types in REGISTRY
117
CAS Roles in Registry
=> 504-76-7L1 1 504-76-7 (504-76-7/RN) => D (default display IDE)(default display IDE) L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 504-76-7 REGISTRYED Entered STN: 16 Nov 1984CN Oxazolidine (7CI, 8CI, 9CI) (CA INDEX NAME)OTHER NAMES:CN 1,3-OxazacyclopentaneCN 1,3-OxazolidineCN 1-Oxa-3-azacyclopentaneCN Oxazole, tetrahydro-CN TetrahydrooxazoleFS 3D CONCORDMF C3 H7 N OCI COM, RPSLC STN Files: AGRICOLA, BEILSTEIN*, . . . . .
118
CAS Roles in Registry
=> d iderl L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 504-76-7 REGISTRYED Entered STN: 16 Nov 1984CN Oxazolidine (7CI, 8CI, 9CI) (CA INDEX NAME). . . . . . . . . . . . . . . . . . . . .DT.CA CAplus document type: Conference; Dissertation; Journal; Patent; ReportRL.P Roles from patents: BIOL (Biological study); PREP (Preparation); PROC (Process); PRP (Properties); RACT (Reactant or reagent); USES (Uses); NORL (No role in record)RLD.P Roles for non-specific derivatives from patents: ANST (Analytical study); BIOL (Biological study); FORM (Formation, nonpreparative); PREP (Preparation); PROC (Process); PRP (Properties); RACT (Reactant or reagent); USES (Uses). . . . . . . . . . . . . . . . . . . . . . .
119
CAS Roles in Registry
=> s oxazole?L1 72936 OXAZOLE? => s l1 and prep/rls.p 7096217 PREP/RL.P 129284 PREP/RLD.P 7171863 PREP/RLS.P (PREP/RL.P,RLD.P)L2 28471 L1 AND PREP/RLS.P
120
CAS Roles in Registry
=> d L2 ANSWER 1 OF 28471 REGISTRY COPYRIGHT 2005 ACS on STN RN 800413-52-9 REGISTRYCN 2-Propenoic acid, 2-methyl-, butyl ester, polymer with cyclohexyl 2-methyl-2-propenoate, 4,5-dihydro-2-(1-methylethenyl)oxazole, methyl 2-methyl-2-propenoate, -(1-oxo-2-propenyl)--methoxypoly(oxy- 1,2-ethanediyl) and 2-propenoic acid (9CI) (CA INDEX NAME)MF (C10 H16 O2 . C8 H14 O2 . C6 H9 N O . C5 H8 O2 . C3 H4 O2 . (C2 H4 O)n C4 H6 O2)xCI PMSPCT Polyacrylic, Polyether, PolyvinylSR CALC STN Files: CA, CAPLUS, USPATFULLDT.CA CAplus document type: PatentRL.P Roles from patents: PREP (Preparation); PRP (Properties); USES (Uses)
121
CAS Roles in Registry
HINT:
USE CAS ROLES IN CA Files NOT IN REGISTRY
122
CAS Roles in Registry
HINT:
Select CAS ROLES IN REGISTRY to find the roles linked to RNs
123
=> fil reg => c6/es(p)nonc2/es and cnrs=>2 and c h n o/elf L5 5250 C6/ES(P)NONC2/ES AND CNRS=>2 AND C H N O/ELF => sel rl L6 SEL L5 1- RL : 8 TERMS
CAS Roles in Registry
124
=> dL6 SEL L5 1- RL : 8 TERMS TERM # # OCC # DOC % DOC RL------ ------- ------ ------ --------------- 1 1747 1747 33.28 PREPARATION 2 1102 1102 20.99 BIOLOGICAL STUDY 3 387 387 7.37 REACTANT OR REAGENT 4 152 152 2.90 PROPERTIES 5 115 115 2.19 NO ROLE IN RECORD 6 64 64 1.22 PROCESS 7 15 15 0.29 FORMATION, NONPREPARATIVE 8 1 1 0.02 ANALYTICAL STUDY********* END OF L6 ***
CAS Roles in Registry
125
CAS Roles in Registry
126
CAS Roles in Registry
127
Searching RNs in CAPlus
128
=> fil reg=> 13463-67-7L1 1 13463-67-7 (13463-67-7/RN) => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2003 ACSRN 13463-67-7 REGISTRYCN Titanium oxide (TiO2) (8CI, 9CI) (CA INDEX NAME)OTHER NAMES:CN 1385RN59CN 1500D...........AR 51745-87-0DR 494848-07-6, 494848-23-6, 494851-77-3, 494851-98-8, 12000-59-8, 12701-76-7, 12767-65-6, 12789-63-8, 1309-63-3, 1344-29-2, 55068-84-3, 55068-85-4, 62338-64-1, 101239-53-6, 98084-96-9, 37230-92-5, 37230-94-7, 37230-95-8, 37230-96-9, 39320-58-6, 39360-64-0, 39379-02-7, 100292-32-8100292-32-8, 116788-85-3, 185323-71-1, 185828-91-5, 188357-76-8, 188357-79-1, 195740-11-5, 221548-98-7, 224963-00-2, 246178-32-5, 252962-41-7
Searching with RNs
129
=> fil caplus=> 13463-67-7 REG1stRY INITIATED Substance data SEARCH and crossover from CAS REGISTRY in progress... Use DISPLAY HITSTR (or FHITSTR) to directly view retrieved structures. L3 113339 L2 => 13463-67-7/biL4 112373 13463-67-7/BI => l3 not l4L5 966 L3 NOT L4
Searching with RNs
130
=> d hit L5 ANSWER 1 OF 966 CAPLUS COPYRIGHT 2003 ACSIT 100292-32-8100292-32-8, Ti-Pure R 900 (searched (searched 13463-67-7)13463-67-7) RL: MOA (Modifier or additive use); USES (Uses) (opacifying agent; prepaints and method of preparing road-marking paints from prepaints)
Searching with RNs
131
=> 13463-67-7/rn 112373 13463-67-7 1543 13463-67-7DL6 111080 13463-67-7/RN (13463-67-7 (NOTL) 13463-67-7D ) => l4 not l6L7 1293 L4 NOT L6
Searching with RNs
132
=> d hit L7 ANSWER 1 OF 1293 CAPLUS COPYRIGHT 2003 ACS IT ............ 13463-67-7DD, Titanium oxide, ........ => d hit l6 L6 ANSWER 1 OF 112373 CAPLUS COPYRIGHT 2003 ACSIT ....... 13463-67-7, Titania ..........
Searching with RNs
133
=> fil reg
=> 146167-56-8
L1 1 146167-56-8/RN
=> d rn dr
RN 146167-56-8 REGISTRY
DR 157279-93-1, 157279-94-2,
187593-03-9, 286010-31-9
Searching with RNs
134
=> fil caplus
=> L1
L2 4 L1
=> 146167-56-8
REG1stRY INITIATED
crossover from CAS REGISTRY in progress..
L4 4 L3
Searching with RNs
135
=> d kwic 1-4
L4 ANSWER 1 OF 4
IT . . . 157279-93-1D . . .
L4 ANSWER 2 OF 4
IT . . 157279-93-1D ..
IT . . 157279-93-1P ..
L4 ANSWER 3 OF 4
IT . . 146167-56-8P ..157279-93-1P ..
L4 ANSWER 4 OF 4
IT . . 146167-56-8DP ..
IT . . 146167-56-8P..
DR 157279-93-1, 157279-94-2,
187593-03-9, 286010-31-9
RN 146167-56-8
Searching with RNs
136
=> 146167-56-8/bi
L5 2 146167-56-8/BI
=> d kwic 1-2
L5 ANSWER 1 OF 2
IT . . . 146167-56-8P . . . .
L5 ANSWER 2 OF 2
IT ..146167-56-8DP..
IT ..146167-56-8P ..
Answers 3,4 from L4Selected, from L4, only answers with searched RN
Searching with RNs
137
=> 146167-56-8/rn
2 146167-56-8
1 146167-56-8D
L6 2 146167-56-8/RN
(146167-56-8(NOTL)146167-56-8D)
Searching with RNs
138
=> d l6 kwic 1-2
L6 ANSWER 1 OF 2
IT . . . 146167-56-8P . . . .
L6 ANSWER 2 OF 2
IT . . . 146167-56-8P . . . .
Answers 3,4 from L4Selected, from L4, only answers with searched RN, without
DD suffix.
Searching with RNs
139
General Chemistry
1 What is the structure of the substance named Lupersol 223?– Any references on its
preparation?– Any preparations from
patents?
2 Locate references discussing methods for detecting the herbicide Nicosulfuron.
Pharmaceutical Chemistry
1 What is the structure of the drug sumatriptan? – Preparation?– Patents?
2 Find references from CAplus discussing toxic effects of roxithromycin
3 Find information, reports, or literature that discusses the synthesis of virginiamycin M1.
Skills Practice
140
Molecular Formula Searching
141
Arrange Molecular Formula in Hill System Order
Inorganic Compounds - No Carbon Present:
• Arrange the elements in alphabetical order and indicate the number of each element present. If an element is present only once, no number is required.
• H2O4S CLH CL6SB
142
Substances Containing Carbon:
• Arrange the carbons first, hydrogens second (if present), and all other elements in alphabetical order.
• C8H18 C2AG2N8 C9H8CL4N8O
Arrange Molecular Formula in Hill System Order
143
• If there is a carbon-containing component and a non-carbon containing component
• Then the order of arrangement is…
Carbon -containing component comes first
Example: C2H402.K/MF
Arrange Molecular Formula in Hill System Order
144
• If there are no carbon-containing components
• Then the order of arrangement is…
Alphabetical, using the first element of each component
Example: H2O4S.2K/MF
Arrange Molecular Formula in Hill System Order
145
• If all components contain carbon
• Then the order of arrangement is…
Component with highest number of carbons comes first, with others arranged in descending order
Example: (C8H8.C2H4)X/MF
Arrange Molecular Formula in Hill System Order
146
• If two or more components have the same number of carbons
• Then the order of arrangement is…
Determine the number of hydrogen atoms; the component with the highest number of hydrogens comes first
Example: C3H9N.C3H6O2/MF
Arrange Molecular Formula in Hill System Order
147
• If two or more components have the same number of carbons and hydrogens
• Then the order of arrangement is…
Alphabetical, using the remaining elements
Example: (C2H3Cl.C2H3F)X /MF
Arrange Molecular Formula in Hill System Order
148
• If a ratio is needed between components
• Then …
the ratio is specified so that the count for the first component is 1
Examples: calcium acetate is C2H4O2.1/2CA, disodium adipate is C6H10O4.2NA
Arrange Molecular Formula in Hill System Order
149
The following substance has insecticidal activity. Find references to it.
(You know a molecular formula)
NH
O
CNH
O
C
Cl
Cl
F
Molecular Formula Searching
150
3. Locate CAS RN of interest
2. Logon to STN
1. Arrange molecular formula in Hill System order
4, 5. Locate references, display answers, and Logoff
Molecular Formula Searching
151
Write the molecular formula of this substance in Hill system order.
NH
O
CNH
O
C
Cl
Cl
F
C14H9Cl2FN2O2
Arrange Molecular Formula in Hill System Order
152
=> FILE REGISTRY
=> E C14H9CL2FN2O2/MFE1 2 C14H9CL2FN2/MFE2 6 C14H9CL2FN2O/MFE3 9 --> C14H9CL2FN2O2/MFE4 1 C14H9CL2FN2O2S/MF
o o oE11 1 C14H9CL2FN2O7S/MFE12 10 C14H9CL2FN2OS/MF
Verify presence of molecular formula
153
=> S E3L1 9 C14H9CL2FN2O2/MF=> D SCANL1 9 ANSWERS REGISTRY COPYRIGHT 2000 ACSIN Benzamide, 2,6-dichloro-N-[[(3- fluorophenyl)amino]carbonyl]- (9CI)MF C14 H9 Cl2 F N2 O2
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):1
F
Cl
Cl
C NH
O
C NH
O
Run the search
154
F
Cl
Cl
C NH
O
C NH
O
L1 9 ANSWERS REGISTRY COPYRIGHT 2000 ACSIN Benzamide, 2,6-dichloro-N- [[(4-fluorophenyl)amino]carbonyl]- (9CI)MF C14 H9 Cl2 F N2 O2
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):0
Evaluate answers (identify relevant name fragment)
155
=> S L1 AND 4-FLUOROPHENYL 9345976 4 244865 FLUOROPHENYL 122985 4-FLUOROPHENYL (4(W)FLUOROPHENYL)L2 2 L1 AND 4-FLUOROPHENYL
=> S L2 AND 2,6-DICHLORO 424342 2,6 529042 DICHLORO 51499 2,6-DICHLORO (2,6(W)DICHLORO)L3 1 L2 AND 2,6-DICHLORO
Isolate relevant answers
156
=> D L3 1 IDE
L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2000 ACS
RN 35372-56-6 REGISTRY
CN Benzamide, 2,6-dichloro-N-[(4fluorophenyl) amino]carbonyl]- (9CI) (CA INDEX NAME)
FS 3D CONCORD
MF C14 H9 Cl2 F N2 O2
LC STN Files: BEILSTEIN*, CA, CAPLUS, CASREACT, IFICDB, IFIPAT, IFIUDB, TOXLIT, USPATFULL
14 REFERENCES IN FILE CA (1967 TO DATE)
14 REFERENCES IN FILE CAPLUS (1967 TO DATE)
F
Cl
Cl
C NH
O
C NH
O
Isolate relevant answers
157
Locate references Citing the Substance
=> FILE CAPLUS
=> S L13L4 14 L3
158
=> D SCANL4 14 ANSWERS CAPLUS COPYRIGHT 2000 ACSCC 5-4 (Agrochemical Bioregulators)TI Larvicidal effects of benzoylphenylureas against the lesser mealworm (Coleoptera: Tenebrionidae): quantitative structure-activity relationshipsST larvicide benzoylphenylurea QSAR lesser mealworm;
o o oIT 1821-33-6 1821-33-6D, derivs. 35367-09-0 35367-14-7 35367-29-4 35367-31-8 35372-56-6
o o o RL: AGR (Agricultural use); BAC (Biological activity or effector, except adverse); BIOL (Biological study); USES (Uses) (larvicidal activity of benzoylphenylureas against lesser mealworm in relation to structure)
Evaluate answers
159
Special Case: Salts of Acids
To determine the /MF for salts of acids, do the following
• Remove the metal from the acid. Replace it with hydrogen.
• Determine the formula for the neutral fragment. • Separate the acid formula from the metal formula with
a period. The carbon-containing acid comes first.• The coefficient of the first component is always equal
to 1.
160
Special Case:Salts of Acids
• Sodium acetate
• REGISTRY representation
• Molecular formula in /MF C2H4O2.Na
Bi-component compound , then Field NC (Number Components) = 2
161
Special Case: Salts of Amines
To determine the /MF for amine salts quaternized with at least one hydrogen atom, do the following:
• Remove the hydrogen from the amine. Add it to the anion.
• Determine the formulas for the neutral fragments. • Separate the formulas with a period. The carbon-
containing formula comes first.
162
• Trimethylammonium chloride
• REGISTRY representation
• Molecular formula in /MF C3H9N.CLH
Special Case: Salts of Amines
163
To determine the /MF for amine salts quaternized without any hydrogen atom, do the following:
1 Determine the formula for each charged fragment.2 Separate the formulas with a period. The carbon-
containing formula comes first.
Special Case: Salts of Amines
164
Tetramethylammonium chloride
MF = C4H12N.Cl
Special Case: Salts of Amines
165
Special Case: Polymers
• CAS definition - a natural or synthetic macromolecule formed by linking together smaller molecules (monomers).
• Most polymers are registered by CAS in terms of their component monomers.
166
• The molecular formula for polymers in /MF– all the monomer component formulas
enclosed in parentheses– and separated by periods if more than one
component monomer is present– followed by “X”– ratios between monomers are ignored– component with the highest number of
carbons comes first– other components arranged in descending
order
Special Case: Polymers
167
Homopolymer• Polystyrene - homopolymer of
• Molecular formula in /MF(C8H8)X Which is the NC value?
Special Case: Polymers
168
Copolymer• Vinyl acetate-vinyl chloride-vinyl fluoride
copolymer
• Molecular formula in /MF(C4H6O2.C2H3Cl.C2H3F)X Which is the NC value?
Special Case: Polymers
169
1. Write the /MF search terms for the following substances:
Sodium palmitate _______________________
Calcium palmitate _______________________
Palmitic acid _______________________
Palmitic acid = CH3(CH2)14CO2H
2. Formulate the search query to locate the CAS RN for the ammonium salt of palmitic acid.
=>
C16H32O2.NaC16H32O2.1/2CaC16H32O2
S C16H32O2.H3N/MF
Skills Practice
170
1. Write the /MF search terms for the following substances:
Sodium acetate monohydrate _______________________
Trimethylammonium-hydrochloride monohydrate
_______________________
Disodium malonate _______________________
Copper malonate _______________________
Copper acetate _______________________
C2H4O2.H2O.Na
C3H9N.CLH.H2O
C3H4O4.2Na
C2H4O2.1/2Cu
Skills Practice
C3H4O4.Cu
171
Locate the CAS RNs for lacceric acid and its salts. Lacceric acid = CH3(CH2)30CO2H
Write the MF = C32H64O2
Retrieving Acids or Bases and Their Salts
172
Retrieving Acids or Bases and Their Salts
• MF index contains the complete molecular formula for a substance.
• Basic Index contains the individual component formulas making up the complete molecular formula
173
• Hint: To retrieve a substance and all multi-component substances of which it is a component (such as salts and mixtures), search the molecular formula for the substance in /BI (not /MF).
• Worksheet: Retrieve lacceric acid and its salts.
Retrieving Acids or Bases and Their Salts
174
=> FILE REGISTRY
=> E C32H64O2
E1 1 C32H64O17P2/BI
E2 1 C32H64O18/BI
E3 121 --> C32H64O2/BI
E4 1 C32H64O20P4RU4/BI
o o o
=> S E3
L1 121 C32H64O2/BI
Retrieving Acids or Bases and Their Salts
175
=> D SCAN
L1 121 ANSWERS REGISTRY COPYRIGHT 2000 ACS
IN 9-Dotriacontanone, 5-hydroxy- (9CI)
MF C32 H64 O2
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):1
(CH2)3 (CH2)22n-Bu MeC
O
CH
OH
Retrieving Acids or Bases and Their Salts
176
o o o
L1 121 ANSWERS REGISTRY COPYRIGHT 2000 ACS
IN Dotriacontanoic acid (6CI, 7CI, 8CI, 9CI)
MF C32 H64 O2
CI COM
HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):0
(CH2)30 MeHO2C
The dotriacontanoic name segment will help isolate
this acid and its salts.
Retrieving Acids or Bases and Their Salts
177
=> S L1 AND DOTRIACONTANOIC 120 DOTRIACONTANOIC L2 3 L1 AND DOTRIACONTANOIC
=> D L2 1-3 IDEL2 ANSWER 1 OF 3 REGISTRY COPYRIGHT 2000 ACSRN 127558-98-9 REGISTRYCN Dotriacontanoic acid, calcium salt (9CI)MF C32 H64 O2 . 1/2 CaSR CALC STN Files: CA, CAPLUS, TOXLITCRN (3625-52-3)
o o o
Retrieving Acids or Bases and Their Salts
178
Locate the CAS RNs for tamoxifen and its salts or mixtures,taking in account all the stereoisomers
Retrieving Acids or Bases and Their Salts
179
=> fil reg
=> tamoxifen/cn
L1 1 TAMOXIFEN/CN
=> d
………………………
CN Ethanamine, 2-[4-[(1Z)-1,2-
diphenyl-1-butenyl]phenoxy]-N,N-
dimethyl-
………………………
MF C26 H29 N OC26 H29 N O
………………………
Retrieving Acids or Bases and Their Salts
180
=> C26H29NO
L2 444 C26H29NO
=> l2 and ethanamine(l)1,2-diphenyl(l)1-butenyl(l)phenoxy(l)N,N-dimethyl and nc=1
L3 20 L2 AND NC=1
Et
Me2N
Ph
PhO
Z
EtMe2N
Ph
Ph
O
E
Retrieving Acids or Bases and Their Salts
181
=> l2 and ethanamine(l)1,2-diphenyl(l)1-butenyl(l)phenoxy(l)N,N-dimethyl
L4 42 L2 AND ETHANAMINE AND 1,2-
DIPHENYL-1-BUTENYL AND PHENOXY
AND N,N-DIMETHYL
=> l4 not l3L5 22 L4 NOT L3
Retrieving Acids or Bases and Their Salts
182
Et
Me2N
Ph
PhO
Z
S
O
O
OHHO
Retrieving Acids or Bases and Their Salts
183
Retrieving Polymer or Copolymer
Locate the CAS RNs for Styrene and its homopolymer or copolymer
184
=> fil reg
=> styrene/cn
L1 1 STYRENE/CN
=> d
RN 100-42-5 REGISTRY
CN Benzene, ethenyl- (9CI)
OTHER CA INDEX NAMES:
CN Styrene (8CI)
MF C8H8
Retrieving Polymer or Copolymer
185
=> c8h8 and (poly? or copoly?) and (styrene or benzene(a)ethenyl)
L3 59464 C8H8 AND (POLY? OR
COPOLY?) AND (STYRENE OR
BENZENE(A)ETHENYL)
Retrieving Polymer or Copolymer
186
IN . . polymer with ethenylbenzene,
. . . . . . . . .
MF (C11 H20 O2 . C8 H8 . C7 H12 O3 . C6 H10 O3)x
_______________
IN . . polymer with ethenylbenzene,
. . . . . . . . .
MF (C9 H9 Cl . C8 H8 . C2 H4 O)x
Retrieving Polymer or Copolymer
187
General Chemistry
1-Amino-2-propanol is an important intermediate in the preparation of certain compounds. Locate references discussing preparations of the R enantiomer of this substance.
Skills Practice
188
=> fil reg=> 1-Amino-2-propanol/cnL1 1 1-AMINO-2-PROPANOL/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 78-96-6 REGISTRYCN 2-Propanol, 1-amino- (8CI, 9CI) (CA INDEX NAME)MF C3 H9 N O
189
=> c3h9no/mfL2 73 C3H9NO/MF => l2 and 2-propanol(l)1-aminoL3 6 L2 AND 2-PROPANOL(L)1-AMINO => l3 and r 665008 RL4 1 L3 AND R
190
=> fil caplus=> l4/prepL5 19 L4/PREP (L4 (L) PREP/RL) => d hitstr
191
L5 ANSWER 1 OF 19 CAPLUS COPYRIGHT 2004 ACS on STN IT 2799-16-8P RL: SPN (Synthetic preparation); PREP (Preparation) (synthesis of amines by one pot oxidative decarboxylation of -amino acids induced by NBS and reduction)RN 2799-16-8 CAPLUS CN 2-Propanol, 1-amino-, (2R)- (9CI) (CA INDEX NAME) Absolute stereochemistry. Rotation (-). CH3
OH
H2NR
192
What is known about the homopolymer of this monomer?
Skills Practice
CO2H
CO2H
ClNH2
R S
193
=> fil reg=> c12h14clno4/mfL1 398 C12H14CLNO4/MF => d scan
IN Glutamic acidGlutamic acid, 3-chloro-, 5-benzyl ester, threo- (8CI)MF C12 H14 Cl N O4 Relative stereochemistry.
PhHO2C
Cl
O
O
NH2
SS
194
=> l1 and glutamic acid L2 15 L1 AND GLUTAMIC ACID => d scan
IN D-Glutamic acid, N-[(4-chlorophenyl)methyl]- (9CI)MF C12 H14 Cl N O4 Absolute stereochemistry.
CO2H
CO2H
Cl
NH
R
195
=> L-Glutamic acid, 5-"((4-chlorophenyl)methyl)" ester/cnL3 1 L-GLUTAMIC ACID, 5-"((4-CHLOROPHENYL)METHYL)" ESTER/CN
L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2006 ACS on STN RN 20806-20-6 REGISTRYED Entered STN: 16 Nov 1984CN L-Glutamic acid, 5-[(4-chlorophenyl)methyl] ester (9CI) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
CO2H
Cl
O
O
NH2
S
196
=> "(c12h14clno4)"x/mf and l-l-glutamic acid (l)5(l)4-chlorophenyl L4 1 "(C12H14CLNO4)"X/MF AND L-GLUTAMIC ACID (L)5(L)4-CHLOROPHENYL => d L4 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2006 ACS on STN RN 25249-34-7 REGISTRYED Entered STN: 16 Nov 1984CN L-Glutamic acid, 5-[(4-chlorophenyl)methyl] ester, homopolymer
=> "(c12h14clno4)"x/mf and glutamic acid (l)5(l)4-chlorophenyl L5 2 "(C12H14CLNO4)"X/MF AND GLUTAMIC ACID (L)5(L)4-CHLOROPHENYL
197
=> 20806-20-6/crn and homopolymer? L7 1 20806-20-6/CRN AND HOMOPOLYMER?
=> c12h14clno4 and l-glutamic acid(l)5(l)4(l)chlorophenyl(l)homopolymer L8 1 C12H14CLNO4 AND L-GLUTAMIC . . . . . . .
=> c12h14clno4 and glutamic acid(l)5(l)4(l)chlorophenyl(l)homopolymer L9 2 C12H14CLNO4 AND GLUTAMIC . . . . . . . . .
198
Find copolymers between the following monomers:
C CH
O
HO CH2 Me CO2HC
CH2
Skills Practice
199
=> fil reg=> acrylic acid/cnL1 1 ACRYLIC ACID/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 79-10-7 REGISTRYCN 2-Propenoic acid (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Acrylic acid (6CI, 7CI, 8CI)MF C3 H4 O2
200
=> methacrylic acid/cnL2 1 METHACRYLIC ACID/CN => d L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 79-41-4 REGISTRYCN 2-Propenoic acid, 2-methyl- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Methacrylic acid (8CI)MF C4 H6 O2
201
=> "(c4h6o2.c3h4o2)"x/mfL3 19 "(C4H6O2.C3H4O2)"X/MF => l3 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L4 3 L3 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2- METHYL OR METHACRYLIC)
=> d 1-3 RN 160142-14-3 REGISTRYCN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, block(9CI) (CA INDEX NAME)
RN 57107-60-5 REGISTRY *CN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, tributylstannyl deriv. (CA INDEX NAME)
RN 25751-21-7 REGISTRYCN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid (9CI) (CA INDEX NAME)
202
=> fil reg=> c4h6o2(l)c3h4o2L1 7876 C4H6O2(L)C3H4O2 => l1 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L2 5913 L1 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2-METHYL OR METHACRYLIC) => l2 and nc=2 2886749 NC=2L3 3 L2 AND NC=2
=> l2 and nc=3 678011 NC=3L4 326 L2 AND NC=3 => d mf L4 ANSWER 1 OF 326 REGISTRY COPYRIGHT 2004 ACS on STN MF (C6 H9 N O . C4 H6 O2 . C3 H4 O2)x
203
=> c4h6o2.c3h4o2L5 0 C4H6O2.C3H4O2 (C4H6O2(W)C3H4O2) => "(c4h6o2.c3h4o2)"xL6 0 "(C4H6O2.C3H4O2)"X ("C4H6O2"(W)"C3H4O2"(W)X) => "(c4h6o2.c3h4o2)x"L7 77 "(C4H6O2.C3H4O2)X" => l7 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L8 36 L7 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2-METHYL OR METHACRYLIC)
L8 ANSWER 1 OF 36 REGISTRY COPYRIGHT 2004 ACS on STN IN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, ester with -methyl--hydroxypoly(oxy-1,2-ethanediyl), sodium salt (9CI)MF (C4 H6 O2 . C3 H4 O2)x . x (C2 H4 O)n C H4 O . x Na
204
Find salts between the following compounds:
N CH2H3C
CH3
CH3 C CH3
O
HO
Skills Practice
205
=> fil reg => c4h11n.c2h4o2/mfL1 7 C4H11N.C2H4O2/MF => d scan l1 => l1 and dimethyl(l)acet? L2 1 L1 AND DIMETHYL(L)ACET? => d L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 132742-08-6 REGISTRYCN Ethanamine, N,N-dimethyl-, acetate (9CI) (CA INDEX NAME)
206
Find salts between the following compounds:
N CH3H3C
CH3H3C Cl
Skills Practice
207
=> fil reg => c4h12n.cl/mf and trimethyl? L1 3 C4H12N.CL/MF AND TRIMETHYL? => d 1-3
208
Find RN:
RuII
NH3
NH3
NH3H3N3+
--
Skills Practice
209
=> fil reg=> h12i2n4ru/mfL1 2 H12I2N4RU/MF => d 1-2L1 ANSWER 1 OF 2 REGISTRY COPYRIGHT 2004 ACS on STN RN 761359-06-2 REGISTRYCN Ruthenium(1+), tetraamminediiodo-, (OC-6-12)- (9CI) (CA INDEX NAME)MF H12 I2 N4 Ru
L1 ANSWER 2 OF 2 REGISTRY COPYRIGHT 2004 ACS on STN RN 53217-74-6 REGISTRYCN Ruthenium(1+), tetraamminediiodo-, (OC-6-22)- (9CI) (CA INDEX NAME)OTHER NAMES:CN cis-Tetraamminediiodoruthenium(1+)MF H12 I2 N4 Ru
210
1. Find copolymers between Styrene and Ethylene
1. Find RN mixture Naproxen, Pseudoephedrine hydrochloride
1. Find RNs of dinitro dibromo thiophenes
Skills Practice
211
Find copolymers between Styrene and Ethylene
=> fil reg=> styrene/cnL1 1 STYRENE/CN=> ethylene/cnL2 1 ETHYLENE/CN => d cn mf l1 L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Benzene, ethenyl- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Styrene (8CI)MF C8 H8 => d cn mf l2 L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Ethene (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Ethylene (8CI)MF C2 H4
212
Find copolymers between Styrene and Ethylene
=> c8h8(l)c2h4 and (polymer? or copolymer?)(l)(benzene,ethenyl or styrene)(l)(ethene or ethylene)L3 509 C8H8(L)C2H4 AND (POLYMER? OR COPOLYMER?)(L)(BENZENE,ETHENYL OR STYRENE)(L)(ETHENE OR ETHYLENE) => l3 and nc=2 2886749 NC=2L4 9 L3 AND NC=2 => d in mf L4 ANSWER 1 OF 9 REGISTRY COPYRIGHT 2004 ACS on STN IN Benzene, ethenyl-, polymer with ethene, isotactic, block (9CI)MF (C8 H8 . C2 H4)x
213
Find RN mixture Naproxen, Pseudoephedrine hydrochloride
=> fil reg => naproxen/cnL1 1 NAPROXEN/CN => d cn mf L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)- (9CI) (CA INDEX NAME)MF C14 H14 O3 => Pseudoephedrine hydrochloride/cnL2 1 PSEUDOEPHEDRINE HYDROCHLORIDE/CN => d cn mf L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Benzenemethanol, -[(1S)-1-(methylamino)ethyl]-, hydrochloride, (S)- (9CI) (CA INDEX NAME)MF C10 H15 N O . Cl H
214
Find RN mixture Naproxen, Pseudoephedrine hydrochloride
=> c14h14o3.c10h15no.clh/mfL3 1 C14H14O3.C10H15NO.CLH/MF => d L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 141623-29-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)-, mixt. with (S)--[(1S)-1-(methylamino)ethyl]benzenemethanol hydrochloride (9CI) (CA INDEX NAME)MF C14 H14 O3 . C10 H15 N O . Cl H => c14h14o3(l)c10h15no(l)clhL4 4 C14H14O3(L)C10H15NO(L)CLH => l4 and nc=3 678011 NC=3L5 1 L4 AND NC=3
215
Find RNs of dinitro dibromo thiophenes
=> c4br2n2o4s/mfL1 3 C4BR2N2O4S/MF => d 1-3 L1 ANSWER 1 OF 3 REGISTRY COPYRIGHT 2004 ACS on STN RN 88982-78-9 REGISTRYCN Thiophene, 2,4-dibromo-3,5-dinitro- (7CI) (CA INDEX NAME)FS 3D CONCORDMF C4 Br2 N2 O4 S
216
Searching REGISTRY L-numbers
217
Searching REGISTRY L-numbers
• Locate the CAS RN for the compound in REGISTRY, using the name
• Search the REGISTRY L-number in the CAS RN searchable databases
• Extend the search to no CAS RN searchable databases
218
=> fil reg=> s rodrun lc 5000/cn L1 1 RODRUN LC 5000/CN
=> fil caplus => l1 L2 892 L1 => fil rapra => l1 L3 0 RODRUN LC 5000/CN
CAS RN, plus deleted CAS RNs, automatically searched
No RNs in Rapra
Searching REGISTRY L-numbers
219
Using SmartSELECT
=> fil reg => sel l1 name SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L1 1- NAME : 33 TERMS => d 1-33
Sel Name selects common and commercial names
SELECT CHEM selects also RNs
220
TERM # # OCC # DOC % DOC NAME------ ------- ------ ------ ---------- 1 1 1 100.00 E 310 2 1 1 100.00 EPE 200 3 1 1 100.00 ETHYLENE GLYCOL. . . . . . . . . . . . . . . . . . . . 9 1 1 100.00 LC 3000 . . . . . . . . . . . . . . . . . . 32 1 1 100.00 X 7G 33 1 1 100.00 4-HYDROXYBENZOIC . . ******END OF L4 ***
Too long common names
Using SmartSELECT
221
=> fil rapra
Only short commercial names are searched
=> s l4<1-2,9-20,23-29,31-32>
SmartSELECT INITIATED
SEL L4 1-2,9-20,23-29,31-32L5 SEL L4 1-2,9-20,23-29,31-32: 23 TERMS S L5L6 56 L5
in L5 there are terms from CN field (Registry), searched in BI field (Rapra)
Using SmartSELECT
222
Searching with Component RNs (/CRN)
223
REGISTRY Record
Chemical names of all kinds
RN 26159-34-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (.alpha.S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (S)-CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, L-(-)- (8CI)OTHER NAMES:CN AleveCN ApranaxCN Naprosyn sodiumCN Naproxen sodiumCN Sodium (+)-6-methoxy-2-naphthalenepropionateCN Sodium d-2-(6-methoxy-2-naphthyl)propionateCN Sodium naprosynCN Sodium naproxen
continued on next page
224
Formula, structure, properties and other information:
FS STEREOSEARCHMF C14 H14 O3 . NaCI COMCI COMLC STN Files: ADISINSIGHT, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CBNB, CHEMCATS, CHEMLIST, CIN, CSCHEM, DIOGENES, DRUGPAT, EMBASE, IMSDIRECTORY, IPA, MEDLINE, MRCK*, PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USAN, USPATFULL (*File contains numerically searchable property data) Other Sources: EINECS** (**Enter CHEMLIST File for up-to-date regulatory information)CRN (22204-53-1)CRN (22204-53-1)
Absolute stereochemistry. Rotation (+).
continued on next page
REGISTRY Record
225
Me
MeO
CO2HS
Na
REGISTRY Record
Formula, structure, properties and other information:
275 REFERENCES IN FILE CA (1907 TO DATE)
277 REFERENCES IN FILE CAPLUS (1907 TO DATE)
226
Searching with CRN
You know a RN of a compound:
- 22204-53-1
And you would like to find any information about it and other componds in which it is a component (salts, mixtures, etc.)
227
=> fil reg => 22204-53-1L1 1 22204-53-1 (22204-53-1/RN)
Searching with CRN
228
Searching with CRN
RN 22204-53-1 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (+)- (8CI)CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)-OTHER NAMES:CN (+)-(S)-NaproxenCN (+)-2-(6-Methoxy-2-naphthyl)propionic acidCN (+)-6-Methoxy--methyl-2-naphthaleneacetic acidCN (+)-NaproxenCN (S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acidCN (S)-(+)-NaproxenCN (S)-(+)-NaproxeneCN (S)-2-(6-Methoxy-2-naphthyl)propanoic acidCN (S)-2-(6-Methoxy-2-naphthyl)propionic acidCN (S)-6-Methoxy--methyl-2-naphthaleneacetic acidCN (S)-NaproxenCN Apo-NaproxenCN CG 3117CN d-2-(6-Methoxy-2-naphthyl)propionic acidCN d-Naproxen
229
MF C14 H14 O3CI COMCI COMLC STN Files: ADISINSIGHT, ADISNEWS, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CASREACT, CBNB, CEN, CHEMCATS, CHEMINFORMRX, CHEMLIST, CIN, CSCHEM, DDFU, DETHERM*,
Searching with CRN
230
Searching with CRN
Absolute stereochemistry. Rotation (+).
Me
MeO
CO2HS
231
=> 22204-53-1/crnL2 206 22204-53-1/CRN => l1 or l2L3 207 L1 OR L2
Searching with CRN
232
Searching with CRN
Now with this result (L3) is possible to go in CA Files for finding references, also using some roles.
But consider, please, the following two compounds . . . .
233
RN 23979-41-1 REGISTRYCN 2-Naphthaleneacetic acid,6-methoxy--methyl-(R)-(9CI) . . . . . . . . . . . . . . . . . . .
CN (R)-NaproxenCN l-Naproxen
=> 23979-41-1/crnL6 44 23979-41-1/CRN
Searching with CRN
234
RN 23981-80-8 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl- (8CI, 9CI)
. . . . . . . . . . CN dl-NaproxenCN Racemic naproxen
=> 23981-80-8/crnL12 28 23981-80-8/CRN
Searching with CRN
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Skills Practice
Find the homopolymers of methacrylic acid using:
a) CRN
a) MF/MF
a) MF/BI
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Enhancing Searches
237
Enhancing Searches
Curcumin is a major component of the food spice turmeric. Find references that discuss curcumin.
238
Search Strategy
1. Locate CAS RN in REGISTRY file
2. Enter HCAplus, identify appropriate CAS Role
3. Locate references citing substance in desired role
4. Refine results
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Locate CAS RN
=> FILE REGISTRY
=> E CURCUMIN/CNE1 1 CURCUMIA/CNE2 1 CURCUMIC ACID/CNE3 1 --> CURCUMIN/CN
=> S E3L1 1 E3
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Locate CAS RN
=> D L1 L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2001 ACSRN 458-37-7 REGISTRYCN 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)-(9CI) (CA INDEX NAME)•••CN C Yellow 15CN C.I. 75300CN C.I. Natural Yellow 3CN CurcumaCN Curcumin ICN CurcumineCN DiferuloylmethaneCN E 100CN E 100 (dye)CN Haidr
CN HaladCN HaldarCN HaludCN Indian SaffronCN Kacha HaldiCN Merita EarthCN Natural Yellow 3CN SouchetCN Terra Merita
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Select Names and RNs
=> sel chem SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L2 SEL L1 1- CHEM : 39 TERMS => d l2 1-38L2 SEL L1 1- CHEM : 39 TERMS
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TERM # # OCC # DOC % DOC CHEM------ ------- ------ ------ --------------- 1 1 1 100.00 (E,E)-1,7-BIS(4-HYDROXY-3- METHOXYPHENYL)-1,6-HEPTAD 2 1 1 100.00 C YELLOW 15 3 1 1 100.00 C.I. NATURAL YELLOW 3 4 1 1 100.00 C.I. 75300 5 1 1 100.00 CURCUMA 6 1 1 100.00 CURCUMIN I 7 1 1 100.00 CURCUMIN 8 1 1 100.00 CURCUMINE 9 1 1 100.00 DIFERULOYLMETHANE 10 1 1 100.00 E 100 (DYE) 11 1 1 100.00 E 100 12 1 1 100.00 HAIDR 13 1 1 100.00 HALAD 14 1 1 100.00 HALDAR 15 1 1 100.00 HALUD 16 1 1 100.00 INDIAN SAFFRON 17 1 1 100.00 KACHA HALDI 18 1 1 100.00 MERITA EARTH 19 1 1 100.00 NATURAL YELLOW 3 20 1 1 100.00 SAN-EI CURCUMINE AL 21 1 1 100.00 SAN-EI GEN CURCUMINE AL 22 1 1 100.00 SOUCHET 23 1 1 100.00 TERRA MERITA 24 1 1 100.00 TRANS,TRANS-CURCUMIN 25 1 1 100.00 TURMERIC (DYE) 26 1 1 100.00 TURMERIC YELLOW 27 1 1 100.00 TURMERIC 28 1 1 100.00 UKON (DYE) 29 1 1 100.00 UKON 30 1 1 100.00 YELLOW GINGER 31 1 1 100.00 YELLOW ROOT 32 1 1 100.00 YO-KIN 33 1 1 100.00 15845-47-3 34 1 1 100.00 33171-04-9 35 1 1 100.00 458-37-7 36 1 1 100.00 73729-23-4 37 1 1 100.00 79257-48-0 38 1 1 100.00 91884-86-5********* END OF L2 ***
Not considered terms in the next search
SELECTChem contains RN and deleted RNs
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Searching in CAPlus with Roles
=> fil caplus
=> (L2<2-9,12-39> or curcumin?)(l)thu/rl SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L3 SEL L2 2-9,12-39 : 36 TERMS S (L3 OR CURCUMIN?)(L)THU/RL L5 811 (L4 OR CURCUMIN?)(L)THU/RL
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Searching in CAPlus with Roles
=> d 441 an L5 ANSWER 441 OF 441 CAPLUS AN 1972:522263 CAPLUSDN 77:122263
245
Historical Background in CAPlus
Between these dates CAS Roles were October 1994-present Intellectually assigned
1967–October 1994 Algorithmically (computer) assigned. Some records only get super roles based on information available.
Pre-1967 Not yet assigned (indexing in progress)
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Extending the Search in CAPlus
CAPlus contains records from 1907, up to now, but indexing is not yet completed for pre-67.
Work is in progress to complete indexing.
247
Extending the Search in CAPlus
=> (l2<2-9,12-39> or curcumin?) ran=,1972 SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L6 SEL L2 2-9,12-39 : 36 TERMS S (L6 OR CURCUMIN?) RANGE=,1966 226 CURCUMIN?L8 712 (L7 OR CURCUMIN?)
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=> sel hit rn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L9 SEL L8 1- RN HIT : 1 TERM => dL9 SEL L8 1- RN HIT : 1 TERM TERM # # OCC # DOC % DOC RN------ ------- ------ ------ --------------- 1 46 46 8.42 458-37-7********* END OF L9 ***
Extending the Search in CAPlus
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Extending the Search in CAPlus
=> d l8 kwic 1-5 L8 ANSWER 1 OF 546 CAPLUS COPYRIGHT 2002 ACSAB . . . with crystal violet and curcumin. . . .
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Extending the Search in CAOld
Caold contains records from 1907 to 1966, and is completely included in CAPlus.But is still important because there is indexing (RNs) from 1957 to 1966.
Note Even if RNs will be included in 1907-1966 records in Caplus, they are
selected with an algorythm different from that used in Caold
251
Extending the Search in CAOld
=> fil caold => (l2<2-9,12-39> or curcumin?) SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L10 SEL L2 2-9,12-39 : 36 TERMS S (L10 OR CURCUMIN?) 50 CURCUMIN?L12 126 (L11 OR CURCUMIN?)
252
Extending the Search in CAOld
=> d hit L14 ANSWER 1 OF 126 CAOLD COPYRIGHT 2004 ACS on STN IT 105-87-3 115-95-7 123-35-3 458-37-7 473-13-2 628-99-9
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Extending the Search in CAOld
=> sel an SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L13 SEL L12 1- AN : 126 TERMS => fil caplus
=> l13/orefL14 229 L13/OREF => d his
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Extending the Search in CAOld (FILE 'HOME' ENTERED AT 05:06:20 ON 08 NOV 2004) FILE 'REGISTRY' ENTERED AT 05:06:37 ON 08 NOV 2004L1 1 CURCUMIN/CNL2 SEL L1 1- CHEM : 39 TERMS FILE 'CAPLUS' ENTERED AT 05:08:53 ON 08 NOV 2004L3 SEL L2 2-9,12-39 : 36 TERMSL4 4423 S L3L5 811 S (L4 OR CURCUMIN?)(L)THU/RLL6 SEL L2 2-9,12-39 : 36 TERMSL7 709 S L6 RAN=(,1972)L8 712 S (L7 OR CURCUMIN?) RAN=(,1972)L8 712 S (L7 OR CURCUMIN?) RAN=(,1972)L9 SEL L8 1- RN HIT : 1 TERM FILE 'CAOLD' ENTERED AT 05:15:49 ON 08 NOV 2004L10 SEL L2 2-9,12-39 : 36 TERMSL11 125 S L10L12 126 S (L11 OR CURCUMIN?)L13 SEL L12 1- AN : 126 TERMS FILE 'CAPLUS' ENTERED AT 05:17:17 ON 08 NOV 2004L14 229 L13/OREFL14 229 L13/OREF
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Shared answers from CAOld
=> l14 not l8L15 131 L14 NOT L8 => d hit L15 ANSWER 1 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN AN 1966:472465 CAPLUSDN 65:72465OREF 65:13451d-e
=> d ti ab 1 L15 ANSWER 1 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN TI Gas chromatography of the essential oil of Anthocephalus cadambaAB . . . . . Gas chromatographic analysis showed as main constituents: . . . . . . . .bergamottin, -selinene, curcumenecurcumene, and 4 addnl. unidentified fractions.
256
Shared answers from CAOld=> d ti ab 3
L15 ANSWER 3 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN
TI Emission spectrographic determination of traces of
boron in highly purified graphite
AB Finely powdered graphite was pressed into the hollow
in an . . .