6-(2,3-dichlorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase编号: 167210
• 分子式: C9H5Cl2N3O2
• 平均质量: 258.0609
• 单一同位素质量: 256.97588178
• SMILES: c1ccc(c(c1Cl)Cl)c1c(=O)[nH]c(=O)[nH]n1
• Canonical SMILES: Clc1cccc(c1Cl)c1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H5Cl2N3O2/c10-5-3-1-2-4(6(5)11)7-8(15)12-9(16)14-13-7/h1-3H,(H2,12,14,15,16)
• InChIKey: JWSXBRQDWPGEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dichlorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC传统名: 6-(2,3-dichlorophenyl)-2,4-dihydro-1,2,4-triazine-3,5-dione
• 别名: 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5(2H,4H)-dione; Lamotrigine Impurity D; 3,5-Didesamino-3,5-dioxo Lamotrigine

登记号

• CAS号: 661463-79-2
• PubChem SID: 162261343
• PubChem CID: 53978664

理论计算性质

• Acid pKa: 7.2656484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9928981
• LogD (pH = 7.4): 1.6336797
• Log P: 2.0001974
• 摩尔折射率: 58.3872 cm^3
• 极化性: 22.238333 Å^3
• 极化表面积: 70.56 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 - D440400

3,5-Didesamino-3,5-dioxo Lamotrigine is an impurity of the anticonvulsant Lamotrigine (L173250).

参考文献

• Hlavac, J. et al.: ARKIVOC, 1, 22 (2003)