3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one

• ChemBase ID: 249536
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: n1c(c(=O)oc2c1cccc2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2ccccc2oc1=O
• InChI: InChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-13-16(19)20-15-9-5-4-8-12(15)17-13/h1-9H,10H2
• InChIKey: FQENJNZYUGCSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one
• IUPAC Traditional name: 3-(2-oxo-2-phenylethyl)-1,4-benzoxazin-2-one
• Synonyms: 3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one

Database IDs

• CAS Number: 61553-69-3
• MDL Number: MFCD00422623
• PubChem SID: 164305446
• PubChem CID: 4962464

CALCULATED PROPERTIES

• Acid pKa: 11.852479
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0616398
• LogD (pH = 7.4): 3.0616248
• Log P: 3.06164
• Molar Refractivity: 75.3852 cm^3
• Polarizability: 28.06203 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%