6-bromo-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 803947
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: c12OCC(=O)Nc1cc(cc2C)Br
• Canonical SMILES: O=C1COc2c(N1)cc(cc2C)Br
• InChI: InChI=1S/C9H8BrNO2/c1-5-2-6(10)3-7-9(5)13-4-8(12)11-7/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: PLKXHZTWQITWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-bromo-8-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-BROMO-8-METHYL-4H-BENZO[1,4]OXAZIN-3-ONE

Database IDs

• CAS Number: 121564-97-4

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.0367875
• LogD (pH = 7.4): 2.0367558
• Log P: 2.036788
• Molar Refractivity: 53.4891 cm^3
• Polarizability: 19.839888 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.508818
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%