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2-[(7-Chloro-4-Quinolinyl)Sulfanyl]Acetic Acid - ≧95%, high purity , CAS No.5429-07-2
Basic Description
Synonyms
2-[(7-chloro-4-quinolinyl)sulfanyl]acetic acid | 5429-07-2 | 2-(7-chloroquinolin-4-yl)sulfanylacetic acid | 2-((7-Chloroquinolin-4-yl)thio)acetic acid | MLS000850622 | SMR000456640 | [(7-chloroquinolin-4-yl)thio]acetic acid | NSC13352 | Maybridge3_003910 | 2-[(7-chloroquin
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Haloquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Chloroquinolines
Alternative Parents
Alkylarylthioethers Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Chloroquinoline - Aryl thioether - Alkylarylthioether - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(7-chloroquinolin-4-yl)sulfanylacetic acid
INCHI
InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKey
YFWVKWISZZSPFR-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=CN=C2C=C1Cl)SCC(=O)O
Isomeric SMILES
C1=CC2=C(C=CN=C2C=C1Cl)SCC(=O)O
Molecular Weight
253.7
Reaxy-Rn
192120
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=192120&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
253.710 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
252.996 Da
Monoisotopic Mass
252.996 Da
Topological Polar Surface Area
75.500 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
264.000
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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