5-isopropyl-2,3,4,7-tetrahydro[1,4]thiazepine-6-carbonitrile | 1024025-64-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫氮卓类
• 英文名称: 5-isopropyl-2,3,4,7-tetrahydro[1,4]thiazepine-6-carbonitrile
• 英文别名: 5-Propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile；5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
• CAS: 1024025-64-6
• 化学式: C₉H₁₄N₂S
• 分子量: 182.29
• InChiKey: BBRIKXNMFTVSCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  61.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (E)-3-amino-4-methylpent-2-enenitrile 、 噻唑烷盐酸盐 以 乙腈 为溶剂， 反应 6.0h， 以62%的产率得到5-isopropyl-2,3,4,7-tetrahydro[1,4]thiazepine-6-carbonitrile
  参考文献：
  名称：

  Synthesis of 2,3,4,7-tetrahydro[1,4]thiazepines from thiazolidines and β-enaminonitriles

  摘要：

  A wide library of 2,3,4,7-tetrahydrol 1,4]thiazepines have been prepared by simple heating of thiazolidine and beta-enaminonitrile derivatives in acetonitrile. The procedure, whose yields depend on the nature and position of the Substituents, gave good results if the substituents were not very bulky but it is less effective when starting from 2-substituted thiazolidines. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.02.027

文献信息

• Synthesis of 2,3,4,7-tetrahydro[1,4]thiazepines from thiazolidines and β-enaminonitriles
  作者：Luis A. Calvo、Alfonso González-Ortega、Rocío Marcos、Mónica Pérez、M. Carmen Sañudo

  DOI：10.1016/j.tet.2008.02.027

  日期：2008.4

  A wide library of 2,3,4,7-tetrahydrol 1,4]thiazepines have been prepared by simple heating of thiazolidine and beta-enaminonitrile derivatives in acetonitrile. The procedure, whose yields depend on the nature and position of the Substituents, gave good results if the substituents were not very bulky but it is less effective when starting from 2-substituted thiazolidines. (c) 2008 Elsevier Ltd. All rights reserved.