2-(2,5-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25425
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: n1c(cc(c2c1c(cc(c2)C)C)C(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C20H19NO2/c1-11-5-6-13(3)15(8-11)18-10-17(20(22)23)16-9-12(2)7-14(4)19(16)21-18/h5-10H,1-4H3,(H,22,23)
• InChIKey: BMNWQXZWCBFBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(2,5-Dimethylphenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03075153
• PubChem SID: 160988732
• PubChem CID: 842948

CALCULATED PROPERTIES

• Acid pKa: 3.5978281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9708471
• LogD (pH = 7.4): 2.5289874
• Log P: 5.8752446
• Molar Refractivity: 92.1645 cm^3
• Polarizability: 37.378223 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