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

• ChemBase编号: 98067
• 分子式: C7H7F3N4O2
• 平均质量: 236.1512896
• 单一同位素质量: 236.05211014
• SMILES: n1c(nc(c(c1)C(=O)OC)C(F)(F)F)NN
• Canonical SMILES: COC(=O)c1cnc(nc1C(F)(F)F)NN
• InChI: InChI=1S/C7H7F3N4O2/c1-16-5(15)3-2-12-6(14-11)13-4(3)7(8,9)10/h2H,11H2,1H3,(H,12,13,14)
• InChIKey: LIMNVGGTQCLNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-hydrazinyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: methyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate; Methyl 2-hydrazino-4-(trifluoromethyl)pyrimidine-5-carboxylate; 5-(Methoxycarbonyl)-4-(trifluoromethyl)pyrimidine-2-hydrazine 95%

登记号

• CAS号: 175137-28-7
• MDL号: MFCD00068147
• PubChem SID: 162084533
• PubChem CID: 2775256

理论计算性质

• Acid pKa: 14.266704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3439494
• LogD (pH = 7.4): 1.3461953
• Log P: 1.3873398
• 摩尔折射率: 50.002 cm^3
• 极化性: 17.12246 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132-134°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%