(9,10-2H2)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide; bis((2H1)methane); bis((2H2)dihydrogen)

• ChemBase编号: 163585
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c12c(N(c3c(C=C1)cccc3)C(=O)N)cccc2.C.C
• Canonical SMILES: NC(=O)N1c2ccccc2C=Cc2c1cccc2.C.C
• InChI: InChI=1S/C15H12N2O.2CH4/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H,(H2,16,18);2*1H4
• InChIKey: VLCNGQYWISZSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide; bis((^2H₁)methane); bis((^2H₂)dihydrogen)
• IUPAC传统名: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide; bis((^2H₁)methane); bis(deuterium)
• 别名: 5H-Dibenz[b,f]azepine-5-carboxamide-d8; 5-Carbamoyl-5H-dibenz[b,f]azepine-d8; Amizepin-d8; Biston-d8; CBZ-d8; Calepsin-d8; Carbamazepen-d8; Carbamazepin-d8; G 32883-d8; Tegretol-d8; Carbamazepine-d8(Major)

登记号

• PubChem SID: 162257720
• PubChem CID: 71314491

理论计算性质

• Acid pKa: 15.95836
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7660303
• LogD (pH = 7.4): 2.7660303
• Log P: 2.7660303
• 摩尔折射率: 71.888 cm^3
• 极化性: 26.95564 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White to Pale Yellow Solid
• 熔点: 173-179°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C175844

Labelled Carbamazepine (C175840). Used in treatment of pain associated with trigeminal neuralgia. Anticonvulsant.

参考文献

• Stenger, E.G., et al.: Med. Exp., 11, 191 (1964)
• Pynnonen, S., et al.: Ther. Drug Monit., 1, 409 (1964)
• Sidebottom, A., et al.: J. Clin. Pharm. Ther., 20, 31 (1995)