3-hydroxy-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 795983
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1cc2c(cc1)c(c(c(n2)c1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)
• InChIKey: XAPRFLSJBSXESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 485-89-2

CALCULATED PROPERTIES

• Acid pKa: 3.3618324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9893168
• LogD (pH = 7.4): 0.7429069
• Log P: 3.9390652
• Molar Refractivity: 73.9806 cm^3
• Polarizability: 30.870998 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%