2-(4-phenylphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 57021
• Molecular Formular: C22H15NO2
• Molecular Mass: 325.36
• Monoisotopic Mass: 325.11027873
• SMILES: c1ccc2c(c1)c(cc(n2)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H15NO2/c24-22(25)19-14-21(23-20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H,(H,24,25)
• InChIKey: VESNJOQCJLQZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-phenylphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-Biphenyl-4-yl-quinoline-4-carboxylic acid; 2-Biphenyl-4-ylquinoline-4-carboxylic acid; 2-([1,1'-biphenyl]-4-yl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 78660-92-1
• MDL Number: MFCD00178257
• PubChem SID: 162061784
• PubChem CID: 2063288

CALCULATED PROPERTIES

• Acid pKa: 3.5716033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5361228
• LogD (pH = 7.4): 2.1126695
• Log P: 5.4687843
• Molar Refractivity: 97.1359 cm^3
• Polarizability: 41.41679 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 6.169

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%