6-(2-bromoacetyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 269404
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: N1C(=O)C(Oc2c1cc(C(=O)CBr)cc2)C
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)NC(=O)C(O2)C
• InChI: InChI=1S/C11H10BrNO3/c1-6-11(15)13-8-4-7(9(14)5-12)2-3-10(8)16-6/h2-4,6H,5H2,1H3,(H,13,15)
• InChIKey: LZAFBKMTCPMZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromoacetyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-bromoacetyl)-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-bromoacetyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11207466
• PubChem SID: 164325314
• PubChem CID: 43154877

CALCULATED PROPERTIES

• Acid pKa: 11.403438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6038643
• LogD (pH = 7.4): 1.6038238
• Log P: 1.6038648
• Molar Refractivity: 63.4585 cm^3
• Polarizability: 23.59093 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%