4-hydroxy-1-methyl-3-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 74108
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1(c(=O)c(c(c2c1cccc2)O)c1ccccc1)C
• Canonical SMILES: Oc1c(c2ccccc2)c(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C16H13NO2/c1-17-13-10-6-5-9-12(13)15(18)14(16(17)19)11-7-3-2-4-8-11/h2-10,18H,1H3
• InChIKey: CLKIYIWKKBDFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-3-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-1-methyl-3-phenylquinolin-2-one
• Synonyms: 4-Hydroxy-1-methyl-3-phenyl-1H-quinolin-2-one

Database IDs

• CAS Number: 519-66-4
• MDL Number: MFCD00204485
• PubChem SID: 162039027
• PubChem CID: 54680431

CALCULATED PROPERTIES

• Acid pKa: 7.64405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.372648
• LogD (pH = 7.4): 2.180189
• Log P: 2.3757493
• Molar Refractivity: 74.7395 cm^3
• Polarizability: 28.266436 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C

Safety Information

• Storage Warning: Irritant