2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

• ChemBase ID: 180714
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(cc(Nc2c3c(nc(c2)C)ccc(c3)OC)cc1)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(Nc1ccc(c(c1)O)C(=O)O)cc(n2)C
• InChI: InChI=1S/C18H16N2O4/c1-10-7-16(14-9-12(24-2)4-6-15(14)19-10)20-11-3-5-13(18(22)23)17(21)8-11/h3-9,21H,1-2H3,(H,19,20)(H,22,23)
• InChIKey: BJUCJAUTDTVKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164236624
• PubChem CID: 927478

CALCULATED PROPERTIES

• Acid pKa: 3.3621123
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5134571
• LogD (pH = 7.4): 1.4267689
• Log P: 1.5093963
• Molar Refractivity: 88.7573 cm^3
• Polarizability: 34.87242 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds