1-(2,3-dichlorophenyl)-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine

• ChemBase编号: 98724
• 分子式: C12H8Cl2F3N5O
• 平均质量: 366.1260296
• 单一同位素质量: 365.00579992
• SMILES: Clc1cccc(c1Cl)NC(=N)Nc1nc(cc(n1)O)C(F)(F)F
• Canonical SMILES: N=C(Nc1cccc(c1Cl)Cl)Nc1nc(O)cc(n1)C(F)(F)F
• InChI: InChI=1S/C12H8Cl2F3N5O/c13-5-2-1-3-6(9(5)14)19-10(18)22-11-20-7(12(15,16)17)4-8(23)21-11/h1-4H,(H4,18,19,20,21,22,23)
• InChIKey: PJFBWSSWCAVCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dichlorophenyl)-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
• IUPAC传统名: 1-(2,3-dichlorophenyl)-3-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
• 别名: N-(2,3-Dichlorophenyl)-N'-[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]guanidine

登记号

• MDL号: MFCD05150372
• PubChem SID: 162085104
• PubChem CID: 9582379

理论计算性质

• Acid pKa: 12.359906
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.575548
• LogD (pH = 7.4): 4.6482544
• Log P: 4.649273
• 摩尔折射率: 92.6408 cm^3
• 极化性: 28.861105 Å^3
• 极化表面积: 93.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant