8-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25388
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(C)C)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H19NO2/c1-12(2)14-7-9-15(10-8-14)18-11-17(20(22)23)16-6-4-5-13(3)19(16)21-18/h4-12H,1-3H3,(H,22,23)
• InChIKey: HMECLAJBVFWHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropylphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Isopropylphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420027
• PubChem SID: 160988695
• PubChem CID: 843909

CALCULATED PROPERTIES

• Acid pKa: 3.5887518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6633039
• LogD (pH = 7.4): 2.229403
• Log P: 5.5799894
• Molar Refractivity: 91.2317 cm^3
• Polarizability: 37.54186 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false