ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase编号: 43423
• 分子式: C12H11F3N2O2
• 平均质量: 272.2231496
• 单一同位素质量: 272.07726226
• SMILES: c1c(ccn2c1nc(c2C(=O)OCC)C(F)(F)F)C
• Canonical SMILES: CCOC(=O)c1n2ccc(cc2nc1C(F)(F)F)C
• InChI: InChI=1S/C12H11F3N2O2/c1-3-19-11(18)9-10(12(13,14)15)16-8-6-7(2)4-5-17(8)9/h4-6H,3H2,1-2H3
• InChIKey: ZYWXJQZELANTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC传统名: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• 别名: ethyl 7-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate; Ethyl 7-methyl-2-(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate

登记号

• CAS号: 874776-54-2
• MDL号: MFCD03407574
• PubChem SID: 162048186
• PubChem CID: 25918786

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8168213
• LogD (pH = 7.4): 2.816954
• Log P: 2.8169556
• 摩尔折射率: 63.2307 cm^3
• 极化性: 22.598331 Å^3
• 极化表面积: 43.6 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: 80 - 82 °C; 80-82°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%