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(4-Pyridylthio)acetic acid - 98%, high purity , CAS No.10351-19-6
Basic Description
Synonyms
5-Acetyl salicylamide | (4-Pyridylthio)acetic acid | Acetic acid, (4-pyridinylthio)- | (pyridin-4-ylsulfanyl)acetic acid | A896441 | 4-Pyridylmercaptoacetic acid | EINECS 233-765-6 | (1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Aryl thioethers
Alternative Parents
Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Aryl thioether - Alkylarylthioether - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488186106
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488186106
IUPAC Name
2-pyridin-4-ylsulfanylacetic acid
INCHI
InChI=1S/C7H7NO2S/c9-7(10)5-11-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey
PGUPJAPHYIEKLT-UHFFFAOYSA-N
Smiles
C1=CN=CC=C1SCC(=O)O
Isomeric SMILES
C1=CN=CC=C1SCC(=O)O
WGK Germany
3
UN Number
2811
Molecular Weight
169.2
Reaxy-Rn
129738
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=129738&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
251-255°C
Molecular Weight
169.200 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
169.02 Da
Monoisotopic Mass
169.02 Da
Topological Polar Surface Area
75.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
134.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2311206