7-amino-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 236090
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: N1c2c(cc(c(c2)Br)N)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)N)Br
• InChI: InChI=1S/C8H7BrN2O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,10H2,(H,11,12)
• InChIKey: HFPXSUNGQVRGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-6-bromo-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-amino-6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11205104
• PubChem SID: 164292000
• PubChem CID: 43131942

CALCULATED PROPERTIES

• Acid pKa: 12.162303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6940736
• LogD (pH = 7.4): 0.69442886
• Log P: 0.6944406
• Molar Refractivity: 53.1483 cm^3
• Polarizability: 19.288841 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%