6-methoxy-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 108223
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: COc1cc2c(cc1)nc(cc2C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H13NO3/c1-21-12-7-8-15-13(9-12)14(17(19)20)10-16(18-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
• InChIKey: AMQMKQXMOAQMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-METHOXYCINCHOPHEN; 6-Methoxy-2-phenyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 32795-58-7
• MDL Number: MFCD00023976
• PubChem SID: 162105745
• PubChem CID: 237402

CALCULATED PROPERTIES

• Acid pKa: 3.5882535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7463574
• LogD (pH = 7.4): 0.3130071
• Log P: 3.6638877
• Molar Refractivity: 78.4629 cm^3
• Polarizability: 32.786682 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05206531

MP Biomedicals Rare Chemical collection