2-(4-chlorophenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25392
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: n1c2c(c(cc1c1ccc(cc1)Cl)C(=O)O)cccc2C
• Canonical SMILES: Clc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H12ClNO2/c1-10-3-2-4-13-14(17(20)21)9-15(19-16(10)13)11-5-7-12(18)8-6-11/h2-9H,1H3,(H,20,21)
• InChIKey: ZMIYWPBMCVFZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 107027-43-0
• MDL Number: MFCD03420033
• PubChem SID: 160988699
• PubChem CID: 237141

CALCULATED PROPERTIES

• Acid pKa: 3.5873537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.022312
• LogD (pH = 7.4): 1.5884234
• Log P: 4.939025
• Molar Refractivity: 81.8457 cm^3
• Polarizability: 33.875957 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