ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 96780
• 分子式: C13H11F3N2O2S
• 平均质量: 316.2988496
• 单一同位素质量: 316.04933326
• SMILES: s1c(c(C)nc1c1ccc(cn1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2S/c1-3-20-12(19)10-7(2)18-11(21-10)9-5-4-8(6-17-9)13(14,15)16/h4-6H,3H2,1-2H3
• InChIKey: AWWOISQGZUJOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 4-methyl-2-[5-(trifluoromethyl)pyrid-2-yl]thiazole-5-carboxylate 97%

登记号

• CAS号: 175277-54-0
• MDL号: MFCD00239333
• PubChem SID: 162083428
• PubChem CID: 2737213

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.326929
• LogD (pH = 7.4): 3.3269298
• Log P: 3.3269298
• 摩尔折射率: 80.9623 cm^3
• 极化性: 26.79428 Å^3
• 极化表面积: 52.08 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: 105-108°C

安全信息

• 保存注意事项: Irritant/Stench