2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide

• ChemBase编号: 148042
• 分子式: C15H14N2O
• 平均质量: 238.28446
• 单一同位素质量: 238.11061308
• SMILES: c1ccc2c(c1)CCc1ccccc1N2C(=O)N
• Canonical SMILES: NC(=O)N1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18)
• InChIKey: PHNLCHMJDSSPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• IUPAC传统名: 10,11-dihydrocarbamazepine; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxamide
• 别名: 10,11-二氢-5H-二苯并[b,f]氮杂卓-5-甲酰胺; 10,11-二氢酰胺咪嗪; 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carboxamide; 10,11-Dihydrocarbamazepine; 10,11-Dihydro Carbamazepine; GP 26-301; Dihydrocarbamazepine

登记号

• CAS号: 3564-73-6
• EC号: 222-649-0
• MDL号: MFCD00005072
• Beilstein号: 196969
• PubChem SID: 162242221; 24851693
• PubChem CID: 19099

理论计算性质

• Acid pKa: 15.960306
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.962552
• LogD (pH = 7.4): 2.962552
• Log P: 2.962552
• 摩尔折射率: 70.7714 cm^3
• 极化性: 26.880587 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; Ethanol
• 外观: White Solid
• 熔点: 195-200°C; 204-206°C; 205-210 °C(lit.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: HN8300000
• 德国WGK号: 3
• TSCA收录: 否

药理学性质

• 生物活性机理: Adenosine-Agonist-A1; Gabaminergic-A; Sodium channel inhibitor; Sympathomimetic-Alpha-2

产品相关信息

• 纯度: 99%
• 应用领域: Anticonvulsant
• Empirical Formula (Hill Notation): C15H14N2O

详细说明

Sigma Aldrich - 195421

包装
100 mg in glass bottle

Toronto Research Chemicals - D448765

A dihydro impurity of Carbamazepine (C175840) from bulk drug.

参考文献

• Bhoir, I., et al.: Indian Drugs, 36, 231 (1999)