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

• ChemBase ID: 25357
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)Cl)ccc(c2)C)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C17H12ClNO2/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(18)6-4-11/h2-9H,1H3,(H,20,21)
• InChIKey: UKVYTICTOCBCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01825279
• PubChem SID: 160988664
• PubChem CID: 2772059

CALCULATED PROPERTIES

• Acid pKa: 3.586953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0187829
• LogD (pH = 7.4): 1.5872039
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.87465 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