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

• ChemBase编号: 163584
• 分子式: C15H12N2O
• 平均质量: 236.26858
• 单一同位素质量: 236.09496301
• SMILES: c12c(cccc1)N(c1c(cccc1)C=C2)C(=O)N
• Canonical SMILES: NC(=O)N1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C15H12N2O/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)
• InChIKey: FFGPTBGBLSHEPO-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
• 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
• 别名: 5H-Dibenz[b,f]azepine-5-carboxamide-d2; 5-Carbamoyl-5H-dibenz[b,f]azepine-d2; Amizepin-d2; Biston-d2; CBZ-d2; Calepsin-d2; Carbamazepen-d2; Carbamazepin-d2; G 32883-d2; Geigy 32883-d2; Karbamazepin-d2; Karbelex-d2; Karberol-d2; NSC 169864-d2; Tegretol-d2; Carbamazepine-d2 (Major)

登记号

• PubChem SID: 162257719
• PubChem CID: 45038544

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; Methanol
• 外观: White Solid
• 熔点: 188-190°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C175843

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)