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

• ChemBase编号: 54718
• 分子式: C8H9F3N2O2S
• 平均质量: 254.2294696
• 单一同位素质量: 254.0336832
• SMILES: c1(c(sc(n1)NC)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)NC
• InChI: InChI=1S/C8H9F3N2O2S/c1-3-15-6(14)4-5(8(9,10)11)13-7(12-2)16-4/h3H2,1-2H3,(H,12,13)
• InChIKey: NXYDYIPUUQMSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; 5-(Ethoxycarbonyl)-2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole; Ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate 95+%

登记号

• MDL号: MFCD18803528
• PubChem SID: 162059481
• PubChem CID: 53396430

理论计算性质

• Acid pKa: 14.892794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5454895
• LogD (pH = 7.4): 2.5454898
• Log P: 2.5454898
• 摩尔折射率: 53.0932 cm^3
• 极化性: 18.941874 Å^3
• 极化表面积: 51.22 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: 147 - 148 °C; 147-148°C

安全信息

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

产品相关信息

• 纯度: >95%