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

• ChemBase ID: 268174
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: N1c2cc(C(=O)CBr)ccc2OCC1=O
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C10H8BrNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
• InChIKey: KCLZQHKWRYPSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182385
• PubChem SID: 164324084
• PubChem CID: 19092100

CALCULATED PROPERTIES

• Acid pKa: 11.486676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0351001
• LogD (pH = 7.4): 1.0350667
• Log P: 1.0351006
• Molar Refractivity: 58.9646 cm^3
• Polarizability: 21.789103 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%