1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

• ChemBase ID: 236025
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: n1(c(=O)cc(c2c1cccc2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc(=O)n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H13NO3/c19-16-10-14(17(20)21)13-8-4-5-9-15(13)18(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21)
• InChIKey: OAWXGZANQKDDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2-oxoquinoline-4-carboxylic acid
• Synonyms: 1-benzyl-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD18264721
• PubChem SID: 164291935
• PubChem CID: 10039248

CALCULATED PROPERTIES

• Acid pKa: 3.3286657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52113354
• LogD (pH = 7.4): -0.7431051
• Log P: 2.6767688
• Molar Refractivity: 79.0069 cm^3
• Polarizability: 29.925379 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.125

Product Information

• Purity: 95%