4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 28376
• 分子式: C12H12F2N4O
• 平均质量: 266.2466864
• 单一同位素质量: 266.09791746
• SMILES: c1(nc(cc(n1)C(F)F)c1cc(OC)ccc1)NN
• Canonical SMILES: COc1cccc(c1)c1nc(NN)nc(c1)C(F)F
• InChI: InChI=1S/C12H12F2N4O/c1-19-8-4-2-3-7(5-8)9-6-10(11(13)14)17-12(16-9)18-15/h2-6,11H,15H2,1H3,(H,16,17,18)
• InChIKey: WIRAWWCIVRUBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 4-(difluoromethyl)-2-hydrazinyl-6-(3-methoxyphenyl)pyrimidine
• 别名: 4-(Difluoromethyl)-2-hydrazino-6-(3-methoxyphenyl)pyrimidine

登记号

• MDL号: MFCD05861785
• PubChem SID: 160991683
• PubChem CID: 7018706

理论计算性质

• Acid pKa: 15.131177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.511952
• LogD (pH = 7.4): 2.5339687
• Log P: 2.5416126
• 摩尔折射率: 68.3327 cm^3
• 极化性: 25.831358 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false