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

• ChemBase ID: 44416
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: c12c(OCC(=O)N1)c(cc(c2)OC)Br
• Canonical SMILES: COc1cc2NC(=O)COc2c(c1)Br
• InChI: InChI=1S/C9H8BrNO3/c1-13-5-2-6(10)9-7(3-5)11-8(12)4-14-9/h2-3H,4H2,1H3,(H,11,12)
• InChIKey: RNGXHXKKGIZMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-bromo-6-methoxy-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-Bromo-6-methoxy-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD11553062
• PubChem SID: 162049179
• PubChem CID: 21873541

CALCULATED PROPERTIES

• Acid pKa: 11.320567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3656946
• LogD (pH = 7.4): 1.3656458
• Log P: 1.3656954
• Molar Refractivity: 54.9111 cm^3
• Polarizability: 20.678135 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229 °C; 227-229°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%