3-(2-oxo-2-phenylethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 239969
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H12N2O2/c19-15(11-6-2-1-3-7-11)10-14-16(20)18-13-9-5-4-8-12(13)17-14/h1-9H,10H2,(H,18,20)
• InChIKey: KOQHYOQMYFQWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(2-oxo-2-phenylethyl)-1H-quinoxalin-2-one
• Synonyms: 3-(2-oxo-2-phenylethyl)quinoxalin-2(1H)-one

Database IDs

• CAS Number: 22298-77-7
• MDL Number: MFCD00422628
• PubChem SID: 164295879
• PubChem CID: 223034

CALCULATED PROPERTIES

• Acid pKa: 11.450189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8754086
• LogD (pH = 7.4): 2.8753855
• Log P: 2.8754227
• Molar Refractivity: 79.1158 cm^3
• Polarizability: 28.512802 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%