2-methyl-5-phenyl-2,3,4,7-tetrahydro[1,4]thiazepine-6-carbonitrile | 1024025-74-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻嗪类
• 英文名称: 2-methyl-5-phenyl-2,3,4,7-tetrahydro[1,4]thiazepine-6-carbonitrile
• CAS: 1024025-74-8
• 化学式: C₁₃H₁₄N₂S
• 分子量: 230.334
• InChiKey: XWMPGYMNPXOOHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.65
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  35.82
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  3-氨基-3-苯基丙-2-烯腈 、 5-Methyl-1,3-thiazolidine hydrochloride 以 乙腈 为溶剂， 反应 2.0h， 以48%的产率得到2-methyl-5-phenyl-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