7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 813241
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c12OCC(=O)Nc1ccc(c2)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C
• InChI: InChI=1S/C9H9NO2/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: XFJYLKINYUFREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

Database IDs

• CAS Number: 39522-25-3

CALCULATED PROPERTIES

• Acid pKa: 11.79595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2680352
• LogD (pH = 7.4): 1.2680187
• Log P: 1.2680353
• Molar Refractivity: 45.8663 cm^3
• Polarizability: 16.926994 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%