3-amino-6-(2,3-dichlorophenyl)-2,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 166058
• 分子式: C9H6Cl2N4O
• 平均质量: 257.07614
• 单一同位素质量: 255.99186619
• SMILES: c1ccc(c(c1Cl)Cl)c1c(=O)nc([nH]n1)N
• Canonical SMILES: O=c1nc(N)[nH]nc1c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H6Cl2N4O/c10-5-3-1-2-4(6(5)11)7-8(16)13-9(12)15-14-7/h1-3H,(H3,12,13,15,16)
• InChIKey: OVNGWOHWYFBGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-6-(2,3-dichlorophenyl)-2,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 3-amino-6-(2,3-dichlorophenyl)-2H-1,2,4-triazin-5-one
• 别名: 3-Amino-6-(2,3-dichlorophenyl)-1,2,4-tryriazin-5(2H)-one; 3-Amino-6-(2,3-dichlorophenyl)-1,2,4-tryriazin-5(4H)-one; 5-Desamino 5-Oxo-2,5-dihydro Lamotrigine

登记号

• CAS号: 252186-78-0
• PubChem SID: 162260191
• PubChem CID: 18329574

理论计算性质

• Acid pKa: 6.89367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7242304
• LogD (pH = 7.4): 1.2217262
• Log P: 1.7399223
• 摩尔折射率: 70.9813 cm^3
• 极化性: 22.83739 Å^3
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288470

An impurity of the anticonvulsant Lamotrigine (L173250).

参考文献

• Srinivasulu, P. et al.: Chromatographia, 70, 271 (2009)