2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 25315
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccccc2c(c1C)C(=O)O
• InChI: InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)13-4-2-3-5-14(13)19-16(10)11-6-8-12(18)9-7-11/h2-9H,1H3,(H,20,21)
• InChIKey: ZYTMJUPLERGXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-3-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 43071-47-2
• MDL Number: MFCD01114916
• PubChem SID: 160988622
• PubChem CID: 874625

CALCULATED PROPERTIES

• Acid pKa: 3.4133644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8280466
• LogD (pH = 7.4): 1.5301178
• Log P: 4.7470727
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.875263 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