7-chloro-3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25613
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: c12nc(c(c(c1ccc(c2C)Cl)C(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(C)c(Cl)ccc2c(c1C)C(=O)O
• InChI: InChI=1S/C19H16ClNO2/c1-10-4-6-13(7-5-10)17-12(3)16(19(22)23)14-8-9-15(20)11(2)18(14)21-17/h4-9H,1-3H3,(H,22,23)
• InChIKey: LIBUPUMSZIBUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-3,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422177
• PubChem SID: 160988920
• PubChem CID: 4711657

CALCULATED PROPERTIES

• Acid pKa: 3.3994284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8713598
• LogD (pH = 7.4): 2.5611432
• Log P: 5.965868
• Molar Refractivity: 91.9281 cm^3
• Polarizability: 37.410103 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false