ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

• ChemBase编号: 43824
• 分子式: C11H8F3N3O4
• 平均质量: 303.1941296
• 单一同位素质量: 303.04669041
• SMILES: c1(cn2c(cc1)nc(c2[N+](=O)[O-])C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1[N+](=O)[O-])cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O4/c1-2-21-10(18)8-9(17(19)20)16-5-6(11(12,13)14)3-4-7(16)15-8/h3-5H,2H2,1H3
• InChIKey: JMHLTIBQWGPJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• 别名: ethyl 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate; Ethyl 3-nitro-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-2-carboxylate

登记号

• MDL号: MFCD12498712
• PubChem SID: 162048587
• PubChem CID: 45588304

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2128074
• LogD (pH = 7.4): 2.2128084
• Log P: 2.2128084
• 摩尔折射率: 64.89 cm^3
• 极化性: 23.024555 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134 - 135 °C; 134-135°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%