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

• ChemBase编号: 51274
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: n12c(nc(c2)CC(=O)OC)ccc(c1)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1cn2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-18-10(17)4-8-6-16-5-7(11(12,13)14)2-3-9(16)15-8/h2-3,5-6H,4H2,1H3
• InChIKey: ATVOLGBJWBLNQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16140311
• PubChem SID: 162056037
• PubChem CID: 50853217

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.234899
• LogD (pH = 7.4): 1.7909462
• Log P: 1.8068906
• 摩尔折射率: 57.6148 cm^3
• 极化性: 20.88005 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: 89 - 90 °C; 89-90°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%