methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate

• ChemBase编号: 43839
• 分子式: C10H6ClF3N2O2
• 平均质量: 278.6150496
• 单一同位素质量: 278.00698978
• SMILES: c1(c(c(c2n(c1)ccn2)Cl)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1c(Cl)c2nccn2cc1C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O2/c1-18-9(17)6-5(10(12,13)14)4-16-3-2-15-8(16)7(6)11/h2-4H,1H3
• InChIKey: KTDGNCMXDISLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate
• IUPAC传统名: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate
• 别名: methyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carboxylate; Methyl 8-chloro-6-(trifluoromethyl)imidazo-[1,2-a]pyridine-7-carboxylate

登记号

• MDL号: MFCD12827781
• PubChem SID: 162048602
• PubChem CID: 45588312

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0405269
• LogD (pH = 7.4): 2.2414575
• Log P: 2.2449195
• 摩尔折射率: 58.7402 cm^3
• 极化性: 21.123661 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 97 - 98 °C; 97-98°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%