| 1338431-75-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1338431-75-6
• 化学式: C₂₅H₂₇N₅O₂
• 分子量: 429.522
• InChiKey: IAVXYBPGFUBWAB-UHFFFAOYSA-N

物化性质

• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.96
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  68.78
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 1-[3-[2-[4-(2-甲基-5-喹啉基)-1-哌嗪基]乙基]苯基]-2-咪唑烷酮
  参考文献：
  名称：

  Route Selection and Process Development for a 5-Piperazinylquinaldine Derivative for the Treatment of Depression and Anxiety

  摘要：

  1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone, 1, was identified as a potential drug for the treatment of depression and anxiety. Herein is described the work carried out to select the manufacturing route and the process research studies to optimize the key stages of route B. A particular focus is given to the genotoxic impurities, related to this route, as one of the intermediates of the manufacturing route was genotoxic and many genotoxic impurities can be formed in the process. Quality by Design principles were applied for the definition of the control strategy of these impurities.

  DOI：

  10.1021/op200140v
• 作为产物：
  描述：

  2-methyl-5-(1-piperazinyl)quinoline 、 2-[3-(2-Oxoimidazolidin-1-yl)phenyl]acetic acid 在 propylphosphonic anhydride 、 三乙胺 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 以90%的产率得到
  参考文献：
  名称：

  Route Selection and Process Development for a 5-Piperazinylquinaldine Derivative for the Treatment of Depression and Anxiety

  摘要：

  1-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-2-imidazolidinone, 1, was identified as a potential drug for the treatment of depression and anxiety. Herein is described the work carried out to select the manufacturing route and the process research studies to optimize the key stages of route B. A particular focus is given to the genotoxic impurities, related to this route, as one of the intermediates of the manufacturing route was genotoxic and many genotoxic impurities can be formed in the process. Quality by Design principles were applied for the definition of the control strategy of these impurities.

  DOI：

  10.1021/op200140v