6-[dichloro(2H3)phenyl](3,5,6-13C3)-1,2,4-triazine-3,5-diamine

• ChemBase编号: 172185
• 分子式: C9H7Cl2N5
• 平均质量: 259.06934451
• 单一同位素质量: 258.01791512
• SMILES: c1ccc(c(c1Cl)Cl)[13c]1[13c](n[13c](nn1)N)N
• Canonical SMILES: N[13c]1nn[13c]([13c](n1)N)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/i7+1,8+1,9+1
• InChIKey: PYZRQGJRPPTADH-ULEDQSHZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[dichloro(^2H₃)phenyl](3,5,6-^1^3C₃)-1,2,4-triazine-3,5-diamine
• IUPAC传统名: 6-[dichloro(^2H₃)phenyl](3,5,6-^1^3C₃)-1,2,4-triazine-3,5-diamine
• 别名: 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine-13C3,d3; 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine-13C3,d3; BW 430C-13C3,d3; LTG-13C3,d3; Lamictal-13C3,d3; Lamictal XR-13C3,d3; Lamotrigin-13C3,d3; Lamotrigine-13C3,d3, Major

登记号

• CAS号: 1246815-13-3
• PubChem SID: 164228095
• PubChem CID: 71434238

理论计算性质

• Acid pKa: 14.979241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4001383
• LogD (pH = 7.4): 1.9137787
• Log P: 1.9265221
• 摩尔折射率: 66.6197 cm^3
• 极化性: 24.706623 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 210-212°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L173253

An isotopically labelled Lamotrigine (L173250), an anticonvulsant. Inhibits glutamate release, possible through inhibition of Sodium, Potassium and Calcium currents. Used in treatment of bipolar depression.

参考文献

• Miller, A.A., et al.: Epilepsia, 27, 483 (1986)
• Grunze, et al.: Neuropsychobiology, 38, 131 (1986)
• Calabrese, J.R., et al.: J. Clin. Psychiatry, 60, 79 (1986)