3-methoxy-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 795982
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1cc2c(cc1)c(c(c(n2)c1ccccc1)OC)C(=O)O
• Canonical SMILES: COc1c(nc2c(c1C(=O)O)cccc2)c1ccccc1
• InChI: InChI=1S/C17H13NO3/c1-21-16-14(17(19)20)12-9-5-6-10-13(12)18-15(16)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,20)
• InChIKey: LOHMJODBCXKQCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-methoxy-2-phenylquinoline-4-carboxylic acid
• Synonyms: 3-methoxy-2-phenylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 41957-64-6

CALCULATED PROPERTIES

• Acid pKa: 4.2781405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4164355
• LogD (pH = 7.4): 0.68334144
• Log P: 3.6638877
• Molar Refractivity: 78.4629 cm^3
• Polarizability: 32.79292 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%