ethyl 8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

• ChemBase编号: 44012
• 分子式: C11H8F3IN2O2
• 平均质量: 384.0930996
• 单一同位素质量: 383.95826017
• SMILES: c1(cn2c(c(c1)I)nc(c2)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1nc2n(c1)cc(cc2I)C(F)(F)F
• InChI: InChI=1S/C11H8F3IN2O2/c1-2-19-10(18)8-5-17-4-6(11(12,13)14)3-7(15)9(17)16-8/h3-5H,2H2,1H3
• InChIKey: DCYJMANQARCUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• IUPAC传统名: ethyl 8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
• 别名: Ethyl 8-iodo-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-2-carboxylate; ethyl 8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

登记号

• MDL号: MFCD11841000
• PubChem SID: 162048775
• PubChem CID: 36995469

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1105545
• LogD (pH = 7.4): 3.1124535
• Log P: 3.1124775
• 摩尔折射率: 71.6745 cm^3
• 极化性: 26.405787 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: 154 - 155 °C; 154-155°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%