2-phenylquinoline-7-carboxylic acid

• ChemBase ID: 289031
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: O=C(c1ccc2ccc(c3ccccc3)nc2c1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(cc2)c1ccccc1
• InChI: InChI=1S/C16H11NO2/c18-16(19)13-7-6-12-8-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-10H,(H,18,19)
• InChIKey: KCKFTFSVGYDHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylquinoline-7-carboxylic acid
• IUPAC Traditional name: 2-phenylquinoline-7-carboxylic acid
• Synonyms: 2-Phenylquinoline-7-carboxylic acid

Database IDs

• CAS Number: 841297-69-6
• MDL Number: MFCD12924847
• PubChem SID: 180674562
• PubChem CID: 15946871

CALCULATED PROPERTIES

• Acid pKa: 3.9678771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2759912
• LogD (pH = 7.4): 0.6414316
• Log P: 3.821559
• Molar Refractivity: 71.9997 cm^3
• Polarizability: 30.314604 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%