ethyl 2-(dimethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 804413
• 分子式: C9H11F3N2O2S
• 平均质量: 268.2560496
• 单一同位素质量: 268.04933326
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)N(C)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N(C)C
• InChI: InChI=1S/C9H11F3N2O2S/c1-4-16-7(15)5-6(9(10,11)12)13-8(17-5)14(2)3/h4H2,1-3H3
• InChIKey: ZRJZKAXPJRDCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(dimethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(dimethylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: ETHYL 2-DIMETHYLAMINO-4-TRIFLUOROMETHYL-5-THIAZOLECARBOXYLATE

登记号

• CAS号: 135026-10-7

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1807556
• LogD (pH = 7.4): 3.1807556
• Log P: 3.1807556
• 摩尔折射率: 57.328 cm^3
• 极化性: 20.715477 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%