methyl 6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

• ChemBase ID: 50780
• Molecular Formular: C10H8BrNO4
• Molecular Mass: 286.07882
• Monoisotopic Mass: 284.96366974
• SMILES: c1(c2c(NC(=O)CO2)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1OCC(=O)N2
• InChI: InChI=1S/C10H8BrNO4/c1-15-10(14)6-2-5(11)3-7-9(6)16-4-8(13)12-7/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: FJLFERASKAOESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• IUPAC Traditional name: methyl 6-bromo-3-oxo-2,4-dihydro-1,4-benzoxazine-8-carboxylate
• Synonyms: Methyl 6-bromo-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate; 6-Bromo-3,4-dihydro-8-(methoxycarbonyl)-3-oxo-2H-1,4-benzoxazine; Methyl 6-bromo-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylate 95+%

Database IDs

• CAS Number: 141761-85-5
• MDL Number: MFCD12196467
• PubChem SID: 162055543
• PubChem CID: 15665685

CALCULATED PROPERTIES

• Acid pKa: 11.351512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.526843
• LogD (pH = 7.4): 1.5267974
• Log P: 1.5268435
• Molar Refractivity: 60.4732 cm^3
• Polarizability: 22.652065 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 265 °C; 264-265°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%