2-(2-chlorophenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25356
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(nc2c(c(c1)C(=O)O)cc(cc2)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C17H12ClNO2/c1-10-6-7-15-12(8-10)13(17(20)21)9-16(19-15)11-4-2-3-5-14(11)18/h2-9H,1H3,(H,20,21)
• InChIKey: SYVNPWGGRKYTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Chlorophenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 522598-05-6
• MDL Number: MFCD03420007
• PubChem SID: 160988663
• PubChem CID: 843583

CALCULATED PROPERTIES

• Acid pKa: 3.575259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.01797
• LogD (pH = 7.4): 1.5868783
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.888847 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false