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

• ChemBase ID: 230184
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(=O)n(c2c(c(c1)O)cccc2)c1ccccc1
• Canonical SMILES: Oc1cc(=O)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c17-14-10-15(18)16(11-6-2-1-3-7-11)13-9-5-4-8-12(13)14/h1-10,17H
• InChIKey: KZPBFZJUQUXVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14994-75-3
• MDL Number: MFCD00100779
• PubChem SID: 164286094
• PubChem CID: 54676161

CALCULATED PROPERTIES

• Acid pKa: 7.1540704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3561075
• LogD (pH = 7.4): 1.9255764
• Log P: 2.36562
• Molar Refractivity: 70.065 cm^3
• Polarizability: 26.341599 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%