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

• ChemBase编号: 44013
• 分子式: C11H8ClF3N2O2
• 平均质量: 292.6416296
• 单一同位素质量: 292.02263985
• SMILES: c1(cn2c(cc1)nc(c2Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1Cl)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)8-9(12)17-5-6(11(13,14)15)3-4-7(17)16-8/h3-5H,2H2,1H3
• InChIKey: BLEWMQFKCIOCPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11841001
• PubChem SID: 162048776
• PubChem CID: 36995471

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5017037
• LogD (pH = 7.4): 2.5025773
• Log P: 2.5025885
• 摩尔折射率: 63.1179 cm^3
• 极化性: 22.910902 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: 99 - 100 °C; 99-100°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%