8-Chloro-2-methyl-2,3-dihydro-benzo[b][1,4]thiazepin-4-ylamine | 168697-17-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 8-Chloro-2-methyl-2,3-dihydro-benzo[b][1,4]thiazepin-4-ylamine
• 英文别名: 8-Chloro-2-methyl-2,3-dihydro-1,5-benzothiazepin-4-amine
• CAS: 168697-17-4
• 化学式: C₁₀H₁₁ClN₂S
• 分子量: 226.73
• InChiKey: XKXJGHWDGSRBHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  63.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-溴苯乙酮 、 8-Chloro-2-methyl-2,3-dihydro-benzo[b][1,4]thiazepin-4-ylamine 在 碳酸氢钠 作用下， 以 乙醇 为溶剂， 以70%的产率得到8-Chloro-5-methyl-2-phenyl-4,5-dihydro-6-thia-3,10b-diaza-benzo[e]azulene
  参考文献：
  名称：

  Studies on annulated 1,4-benzothiazines and 1,5-benzothiazepines. IX. Imidazo [2,1-d][1,5] benzothiazepines: synthesis and in vitro benzodiazepine receptor affinity

  摘要：

  The synthesis of three series of 1- and 2-substituted imidazo[2,1-d][1,5]benzothiazepines is accomplished starting from 1,5-benzothiazepin-4-ones. All the synthesized compounds were evaluated for their affinity for the benzodiazepine receptor, testing their ability to displace [H-3]Flunitrazepam from bovine brain membrane protein. A few of the tested compounds showed good affinity, in particular compound 9a (K-i = 43.00 nM). The GABA-ratio of the active compounds suggests an antagonist or partial agonist activity. The data obtained allow us to draw some comments on the structure-activity relationships.

  DOI：

  10.1016/0223-5234(96)88253-5
• 作为产物：
  描述：

  8-Chloro-2-methyl-2,3-dihydro-5H-benzo[b][1,4]thiazepine-4-thione 在 氨 作用下， 以 甲醇 为溶剂， 反应 20.0h， 以49%的产率得到8-Chloro-2-methyl-2,3-dihydro-benzo[b][1,4]thiazepin-4-ylamine
  参考文献：
  名称：

  Studies on annulated 1,4-benzothiazines and 1,5-benzothiazepines. IX. Imidazo [2,1-d][1,5] benzothiazepines: synthesis and in vitro benzodiazepine receptor affinity

  摘要：

  The synthesis of three series of 1- and 2-substituted imidazo[2,1-d][1,5]benzothiazepines is accomplished starting from 1,5-benzothiazepin-4-ones. All the synthesized compounds were evaluated for their affinity for the benzodiazepine receptor, testing their ability to displace [H-3]Flunitrazepam from bovine brain membrane protein. A few of the tested compounds showed good affinity, in particular compound 9a (K-i = 43.00 nM). The GABA-ratio of the active compounds suggests an antagonist or partial agonist activity. The data obtained allow us to draw some comments on the structure-activity relationships.

  DOI：

  10.1016/0223-5234(96)88253-5