2-(3,4-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25424
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1c2c(c(cc1c1cc(c(cc1)C)C)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C20H19NO2/c1-11-7-14(4)19-16(8-11)17(20(22)23)10-18(21-19)15-6-5-12(2)13(3)9-15/h5-10H,1-4H3,(H,22,23)
• InChIKey: YNYKEBNCPGKOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(3,4-Dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420063
• PubChem SID: 160988731
• PubChem CID: 4028275

CALCULATED PROPERTIES

• Acid pKa: 3.6048517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9709506
• LogD (pH = 7.4): 2.5290537
• Log P: 5.8752446
• Molar Refractivity: 92.1645 cm^3
• Polarizability: 37.377457 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