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

• ChemBase编号: 96691
• 分子式: C11H9BrClF3N2O2
• 平均质量: 373.5535696
• 单一同位素质量: 371.94880188
• SMILES: n12c(nc(c1)C(=O)OCC)c(cc(c2)C(F)(F)F)Cl.Br
• Canonical SMILES: CCOC(=O)c1nc2n(c1)cc(cc2Cl)C(F)(F)F.Br
• InChI: InChI=1S/C11H8ClF3N2O2.BrH/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8;/h3-5H,2H2,1H3;1H
• InChIKey: LLUFARIEPLVNQF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09842624
• PubChem SID: 162083340
• PubChem CID: 45933616

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7861934
• LogD (pH = 7.4): 2.7875605
• Log P: 2.7875779
• 摩尔折射率: 63.1168 cm^3
• 极化性: 22.895905 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

安全信息

• 保存注意事项: Irritant