ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate

• ChemBase编号: 95798
• 分子式: C9H9F3N4O3
• 平均质量: 278.1879696
• 单一同位素质量: 278.06267483
• SMILES: n1c(nccc1C(F)(F)F)NNC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)NNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N4O3/c1-2-19-7(18)6(17)15-16-8-13-4-3-5(14-8)9(10,11)12/h3-4H,2H2,1H3,(H,15,17)(H,13,14,16)
• InChIKey: XJDJGUSICDOBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate
• IUPAC传统名: ethyl {N'-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinecarbonyl}formate
• 别名: ethyl 2-oxo-2-{2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazino}acetate

登记号

• MDL号: MFCD00174068
• PubChem SID: 162082447
• PubChem CID: 2780412

理论计算性质

• Acid pKa: 9.222239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7864366
• LogD (pH = 7.4): 1.7807659
• Log P: 1.7865187
• 摩尔折射率: 57.6711 cm^3
• 极化性: 20.660362 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true