4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 74109
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: [nH]1c(=O)c(c(c2c1cc(cc2)C)O)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2O)c1ccccc1
• InChI: InChI=1S/C16H13NO2/c1-10-7-8-12-13(9-10)17-16(19)14(15(12)18)11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18,19)
• InChIKey: WEKPPTVMVCXCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-7-methyl-3-phenyl-1H-quinolin-2-one
• Synonyms: 4-Hydroxy-7-methyl-3-phenyl-1H-quinolin-2-one; 4-hydroxy-7-methyl-3-phenyl-1,2-dihydroquinolin-2-one

Database IDs

• CAS Number: 83609-87-4
• MDL Number: MFCD00100772
• PubChem SID: 162039028
• PubChem CID: 54680360

CALCULATED PROPERTIES

• Acid pKa: 7.906058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0234053
• LogD (pH = 7.4): 2.9074218
• Log P: 3.0251045
• Molar Refractivity: 76.6648 cm^3
• Polarizability: 28.188465 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%