6,8-dimethyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 25419
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H15NO2/c1-11-8-12(2)17-14(9-11)15(18(20)21)10-16(19-17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,21)
• InChIKey: VSTKTJKCVFHQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6,8-Dimethyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02046704
• PubChem SID: 160988726
• PubChem CID: 766719

CALCULATED PROPERTIES

• Acid pKa: 3.6029034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944087
• LogD (pH = 7.4): 1.5021954
• Log P: 4.848402
• Molar Refractivity: 82.0821 cm^3
• Polarizability: 33.848713 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