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PSI-697 - ≥99%, high purity , CAS No.851546-61-7
Basic Description
Specifications & Purity
≥99%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinoline carboxylic acids
Intermediate Tree Nodes
Not available
Direct Parent
Quinoline carboxylic acids
Alternative Parents
Tetralins Pyridinecarboxylic acids Chlorobenzenes Hydroxypyridines Aryl chlorides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinoline-4-carboxylic acid - Tetralin - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Hydroxypyridine - Aryl halide - Benzenoid - Monocyclic benzene moiety - Pyridine - Aryl chloride - Vinylogous acid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
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-[(4-chlorophenyl)methyl]-3-hydroxy-7,8,9,10-tetrahydrobenzo[h]quinoline-4-carboxylic acid
INCHI
InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
InChIKey
DIEPFYNZGUUVHD-UHFFFAOYSA-N
Smiles
C1CCC2=C(C1)C=CC3=C(C(=C(N=C23)CC4=CC=C(C=C4)Cl)O)C(=O)O
Isomeric SMILES
C1CCC2=C(C1)C=CC3=C(C(=C(N=C23)CC4=CC=C(C=C4)Cl)O)C(=O)O
Alternate CAS
851546-61-7
PubChem CID
12004316
MeSH Entry Terms
2-(4-chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo(H)quinoline-4-carboxylic acid;PSI 697;PSI-697;PSI697
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
367.800 g/mol
XLogP3
5.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
367.098 Da
Monoisotopic Mass
367.098 Da
Topological Polar Surface Area
70.400 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
507.000
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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