ethyl 4-{2-[(hydroxyimino)methyl]-5-bromophenoxy}but-2(E)-enoate | 888728-16-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: ethyl 4-{2-[(hydroxyimino)methyl]-5-bromophenoxy}but-2(E)-enoate
• 英文别名: ethyl (E)-4-[5-bromo-2-(hydroxyiminomethyl)phenoxy]but-2-enoate
• CAS: 888728-16-3
• 化学式: C₁₃H₁₄BrNO₄
• 分子量: 328.162
• InChiKey: YDOMBFDROYEKEE-NVTDJXPOSA-N

物化性质

• 沸点：
  441.0±45.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  68.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4-{2-[(hydroxyimino)methyl]-5-bromophenoxy}but-2(E)-enoate 在 sodium hypochlorite 、 sodium tetrahydroborate 、 potassium carbonate 、 三乙胺 、 potassium iodide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 76.0h， 生成 7-bromo-3-[4-(2-methyl-3-phenyl-2(E)-propen-1-yl)piperazin-1-ylmethyl]-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole
  参考文献：
  名称：

  Synthesis of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives displaying combined α2-adrenoceptor antagonistic and 5-HT reuptake inhibiting activities

  摘要：

  Following a program searching for dual 5-HT reuptake inhibitors and alpha(2)-adrenoceptor antagonists started at Johnson & Johnson Pharmaceutical Research & Development, we now report on the synthesis of a series of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives, some of which proved to be the most potent alpha(2)-adrenoceptor blockers within this chemical class of tricyclic isoxazolines, while keeping potent 5-HT reuptake inhibiting activity. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.02.043
• 作为产物：
  描述：

  4-溴巴豆酸乙酯 在 盐酸羟胺 、 sodium acetate 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 ethyl 4-{2-[(hydroxyimino)methyl]-5-bromophenoxy}but-2(E)-enoate
  参考文献：
  名称：

  Synthesis of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives displaying combined α2-adrenoceptor antagonistic and 5-HT reuptake inhibiting activities

  摘要：

  Following a program searching for dual 5-HT reuptake inhibitors and alpha(2)-adrenoceptor antagonists started at Johnson & Johnson Pharmaceutical Research & Development, we now report on the synthesis of a series of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives, some of which proved to be the most potent alpha(2)-adrenoceptor blockers within this chemical class of tricyclic isoxazolines, while keeping potent 5-HT reuptake inhibiting activity. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.02.043

文献信息

• Synthesis of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives displaying combined α2-adrenoceptor antagonistic and 5-HT reuptake inhibiting activities
  作者：J. Ignacio Andrés、Jesús Alcázar、José M. Alonso、Ana I. De Lucas、Laura Iturrino、Ilse Biesmans、Anton A. Megens

  DOI：10.1016/j.bmc.2006.02.043

  日期：2006.7

  Following a program searching for dual 5-HT reuptake inhibitors and alpha(2)-adrenoceptor antagonists started at Johnson & Johnson Pharmaceutical Research & Development, we now report on the synthesis of a series of 7-amino-3a,4-dihydro-3H-[1]benzopyrano[4,3-c]isoxazole derivatives, some of which proved to be the most potent alpha(2)-adrenoceptor blockers within this chemical class of tricyclic isoxazolines, while keeping potent 5-HT reuptake inhibiting activity. (c) 2006 Elsevier Ltd. All rights reserved.