(E)-N-(1-Amino-2,2,2-trichloro-ethyl)-3-(2,4-difluoro-phenyl)-acrylamide | 863036-79-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: (E)-N-(1-Amino-2,2,2-trichloro-ethyl)-3-(2,4-difluoro-phenyl)-acrylamide
• CAS: 863036-79-7
• 化学式: C₁₁H₉Cl₃F₂N₂O
• 分子量: 329.561
• InChiKey: HJTNJQCCCCUBDG-DUXPYHPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.75
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  55.12
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (E)-N-(1-Amino-2,2,2-trichloro-ethyl)-3-(2,4-difluoro-phenyl)-acrylamide 、 2-异硫代氰酰基吡啶 以 四氢呋喃 为溶剂， 生成 (E)-3-(2,4-Difluoro-phenyl)-N-[2,2,2-trichloro-1-(3-pyridin-2-yl-thioureido)-ethyl]-acrylamide
  参考文献：
  名称：

  Structure–activity relationship studies of salubrinal lead to its active biotinylated derivative

  摘要：

  The synthesis and structure-activity relationships (SAR) of salubrinal, a small molecule that protects cells from apoptosis induced by endoplasmic reticulum (ER) stress, are described. It is revealed that the trichloromethyl group greatly contributes to the activity. Based on the SAR results, salubrinal was converted into a biotinylated derivative which retains activity and can be used as a biological tool for target identification. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.120
• 作为产物：
  描述：

  (E)-3-(2,4-Difluoro-phenyl)-N-(2,2,2-trichloro-1-hydroxy-ethyl)-acrylamide 在 五氯化磷 、 氨 作用下， 以 乙醚 为溶剂， 生成 (E)-N-(1-Amino-2,2,2-trichloro-ethyl)-3-(2,4-difluoro-phenyl)-acrylamide
  参考文献：
  名称：

  Structure–activity relationship studies of salubrinal lead to its active biotinylated derivative

  摘要：

  The synthesis and structure-activity relationships (SAR) of salubrinal, a small molecule that protects cells from apoptosis induced by endoplasmic reticulum (ER) stress, are described. It is revealed that the trichloromethyl group greatly contributes to the activity. Based on the SAR results, salubrinal was converted into a biotinylated derivative which retains activity and can be used as a biological tool for target identification. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.120