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

• ChemBase编号: 43188
• 分子式: C12H12N2O6
• 平均质量: 280.23348
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
• IUPAC传统名: 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
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 10.874899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6243824
• LogD (pH = 7.4): 1.6242459
• Log P: 1.624384
• 摩尔折射率: 68.3609 cm^3
• 极化性: 25.348927 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193 - 195 °C; 193-195°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%