2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25362
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)OC)OC)ccc(c2)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C19H17NO4/c1-11-4-6-15-13(8-11)14(19(21)22)10-16(20-15)12-5-7-17(23-2)18(9-12)24-3/h4-10H,1-3H3,(H,21,22)
• InChIKey: YOMZOJBFPXHVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3,4-Dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03074420
• PubChem SID: 160988669
• PubChem CID: 860398

CALCULATED PROPERTIES

• Acid pKa: 3.5875988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0993285
• LogD (pH = 7.4): 0.6677962
• Log P: 4.019638
• Molar Refractivity: 89.9673 cm^3
• Polarizability: 37.04045 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false