benzyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95717
• 分子式: C13H11F3N4O2
• 平均质量: 312.2472496
• 单一同位素质量: 312.08341027
• SMILES: n1c(c(cnc1NN)C(=O)OCc1ccccc1)C(F)(F)F
• Canonical SMILES: NNc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H11F3N4O2/c14-13(15,16)10-9(6-18-12(19-10)20-17)11(21)22-7-8-4-2-1-3-5-8/h1-6H,7,17H2,(H,18,19,20)
• InChIKey: PFMNDBBXZIJINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: benzyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: Benzyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00729032
• PubChem SID: 162082366
• PubChem CID: 2780282

理论计算性质

• Acid pKa: 14.2609005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0678859
• LogD (pH = 7.4): 3.0701425
• Log P: 3.111813
• 摩尔折射率: 74.6146 cm^3
• 极化性: 26.381226 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant