ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase编号: 43639
• 分子式: C12H7F6IN2O2
• 平均质量: 452.0910692
• 单一同位素质量: 451.94564479
• SMILES: c1(c(n2c(n1)c(cc(c2)C(F)(F)F)I)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1n2cc(cc(c2nc1C(F)(F)F)I)C(F)(F)F
• InChI: InChI=1S/C12H7F6IN2O2/c1-2-23-10(22)7-8(12(16,17)18)20-9-6(19)3-5(4-21(7)9)11(13,14)15/h3-4H,2H2,1H3
• InChIKey: COZNRFFDIHIHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC传统名: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
• 别名: ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate; Ethyl 8-iodo-2,6-bis(trifluoromethyl)imidazo-[1,2-a]pyridine-3-carboxylate

登记号

• MDL号: MFCD12498697
• PubChem SID: 162048402
• PubChem CID: 45588283

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1103077
• LogD (pH = 7.4): 4.110327
• Log P: 4.1103272
• 摩尔折射率: 77.5257 cm^3
• 极化性: 28.132559 Å^3
• 极化表面积: 43.6 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: 167 - 168 °C; 167-168°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%