ethyl 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

• ChemBase ID: 43188
• Molecular Formular: C12H12N2O6
• Molecular Mass: 280.23348
• Monoisotopic Mass: 280.06953611
• SMILES: c1(ccc2c(c1)OC(C(=O)N2)(C(=O)OCC)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C1(C)Oc2cc(ccc2NC1=O)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N2O6/c1-3-19-11(16)12(2)10(15)13-8-5-4-7(14(17)18)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,13,15)
• InChIKey: JFDLUXBCPNBWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate; ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
• Synonyms: Ethyl 3,4-dihydro-2-methyl-7-nitro-3-oxo-2H-1,4-benzoxazine-2-carboxylate; Ethyl 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

Database IDs

• CAS Number: 154365-36-3
• MDL Number: MFCD08443980
• PubChem SID: 162047951
• PubChem CID: 10869676

CALCULATED PROPERTIES

• Acid pKa: 10.874899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6243824
• LogD (pH = 7.4): 1.6242459
• Log P: 1.624384
• Molar Refractivity: 68.3609 cm^3
• Polarizability: 25.348927 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

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

Product Information

• Purity: >95%