2-(4'-propoxyphenyl)-1-nitroethene | 6946-31-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4'-propoxyphenyl)-1-nitroethene
• 英文别名: 1-(2-Nitroethenyl)-4-propoxybenzene
• CAS: 6946-31-2
• 化学式: C₁₁H₁₃NO₃
• 分子量: 207.229
• InChiKey: VKWWKOVGOMKAOT-UHFFFAOYSA-N

物化性质

• 沸点：
  342.1±17.0 °C(Predicted)
• 密度：
  1.128±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(4'-propoxyphenyl)-1-nitroethene 、 巯基乙酸甲酯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以86%的产率得到
  参考文献：
  名称：

  2-Arylthiomorpholine derivatives as potent and selective monoamine oxidase B inhibitors

  摘要：

  2-Arylthiomorpholine and 2-arylthiomorpholin-5-one derivatives, designed as rigid and/or non-basic phenylethylamine analogues, were evaluated as rat and human monoamine oxidase inhibitors. Molecular docking provided insight into the binding mode of these inhibitors and rationalized their different potencies. Making the phenylethylamine scaffold rigid by. xing the amine chain in an extended six-membered ring conformation increased MAO-B (but not MAO-A) inhibitory activity relative to the more flexible alpha-methylated derivative. The presence of a basic nitrogen atom is not a prerequisite in either MAO-A or MAO-B. The best K-i values were in the 10(8) M range, with selectivities towards human MAO-B exceeding 2000-fold. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.029
• 作为产物：
  描述：

  硝基甲烷 、 4-丙氧基苯甲醛 在 环己胺 、 溶剂黄146 作用下， 反应 24.0h， 以60%的产率得到2-(4'-propoxyphenyl)-1-nitroethene
  参考文献：
  名称：

  2-Arylthiomorpholine derivatives as potent and selective monoamine oxidase B inhibitors

  摘要：

  2-Arylthiomorpholine and 2-arylthiomorpholin-5-one derivatives, designed as rigid and/or non-basic phenylethylamine analogues, were evaluated as rat and human monoamine oxidase inhibitors. Molecular docking provided insight into the binding mode of these inhibitors and rationalized their different potencies. Making the phenylethylamine scaffold rigid by. xing the amine chain in an extended six-membered ring conformation increased MAO-B (but not MAO-A) inhibitory activity relative to the more flexible alpha-methylated derivative. The presence of a basic nitrogen atom is not a prerequisite in either MAO-A or MAO-B. The best K-i values were in the 10(8) M range, with selectivities towards human MAO-B exceeding 2000-fold. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.029

文献信息

• 2-Arylthiomorpholine derivatives as potent and selective monoamine oxidase B inhibitors
  作者：Susan Lühr、Marcelo Vilches-Herrera、Angélica Fierro、Rona R. Ramsay、Dale E. Edmondson、Miguel Reyes-Parada、Bruce K. Cassels、Patricio Iturriaga-Vásquez

  DOI：10.1016/j.bmc.2010.01.029

  日期：2010.2

  2-Arylthiomorpholine and 2-arylthiomorpholin-5-one derivatives, designed as rigid and/or non-basic phenylethylamine analogues, were evaluated as rat and human monoamine oxidase inhibitors. Molecular docking provided insight into the binding mode of these inhibitors and rationalized their different potencies. Making the phenylethylamine scaffold rigid by. xing the amine chain in an extended six-membered ring conformation increased MAO-B (but not MAO-A) inhibitory activity relative to the more flexible alpha-methylated derivative. The presence of a basic nitrogen atom is not a prerequisite in either MAO-A or MAO-B. The best K-i values were in the 10(8) M range, with selectivities towards human MAO-B exceeding 2000-fold. (C) 2010 Elsevier Ltd. All rights reserved.