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851519-97-6

851519-97-6 | 4-Quinolinecarboxylic acid, 2-[(4-chlorophenyl)methyl]-3-hydroxy-

CAS No: 851519-97-6 Catalog No: AG004N6I MDL No:

Product Description

Catalog Number:
AG004N6I
Chemical Name:
4-Quinolinecarboxylic acid, 2-[(4-chlorophenyl)methyl]-3-hydroxy-
CAS Number:
851519-97-6
Molecular Formula:
C17H12ClNO3
Molecular Weight:
313.7351
IUPAC Name:
2-[(4-chlorophenyl)methyl]-3-hydroxyquinoline-4-carboxylic acid
InChI:
InChI=1S/C17H12ClNO3/c18-11-7-5-10(6-8-11)9-14-16(20)15(17(21)22)12-3-1-2-4-13(12)19-14/h1-8,20H,9H2,(H,21,22)
InChI Key:
UBSXTOUUXXBJPT-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Cc1nc2ccccc2c(c1O)C(=O)O

Properties

Complexity:
397  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.051g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
313.737g/mol
Monoisotopic Mass:
313.051g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  

Literature

Title Journal
2-(4-Chlorobenzyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[H]quinoline-4-carboxylic acid (PSI-697): identification of a clinical candidate from the quinoline salicylic acid series of P-selectin antagonists. Journal of medicinal chemistry 20070111

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