methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate

• ChemBase编号: 44152
• 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)CC(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1nc2n(c1)cc(cc2I)C(F)(F)F
• InChI: InChI=1S/C11H8F3IN2O2/c1-19-9(18)3-7-5-17-4-6(11(12,13)14)2-8(15)10(17)16-7/h2,4-5H,3H2,1H3
• InChIKey: HRHUMTJCPYZLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
• IUPAC传统名: methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
• 别名: Methyl 2-[8-iodo-6-(trifluoromethyl)imidazo-[1,2-a]pyridin-2-yl]acetate; methyl 2-[8-iodo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate

登记号

• MDL号: MFCD11553037
• PubChem SID: 162048915
• PubChem CID: 30772147

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.559166
• LogD (pH = 7.4): 2.7330582
• Log P: 2.735835
• 摩尔折射率: 70.9773 cm^3
• 极化性: 26.416916 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: 126 °C; 126°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%