普拉克索杂质08 | 1373869-89-6

• 物质功能分类: 分析化学 - 标准品 - 药典标准品和杂质标准品
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 普拉克索杂质08
• 英文名称: (e)-2-(5-(cyanoimino)-1-propylpyrrolidin-2-yl)acetic acid
• 英文别名: (S,E)-2-(5-(cyanoimino)-1-propylpyrrolidin-2yl) acetic acid；KA-3-2-1
• CAS: 1373869-89-6
• 化学式: C₁₀H₁₅N₃O₂
• 分子量: 209.248
• InChiKey: KCOJDKVSQPUYKY-IJTFOSHNSA-N

物化性质

• 熔点：
  96-98°C
• 沸点：
  372.5±34.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)
• 溶解度：
  少许溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.22
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  76.69
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  普拉克索杂质08 在 盐酸 、 水 作用下， 反应 2.0h， 以27 mg的产率得到(S,E)-2-(5-(carbamoylimino)-1-propylpyrrolidin-2yl)acid
  参考文献：
  名称：

  Photo-degradation products of pramipexole

  摘要：

  Two pyrrolidine compounds (1 and 2) were isolated from photo-degradation of Bi-Sifrol tablets. Compound 1 was esterified to p-bromophenacyl ester as single-crystal, and then the structure was elucidated by single-crystal X-ray study. Compound 2 was determined by 2D NMR and mass spectra. Otherwise, we established that the photo-degradation of pramipexole was smoothly carried out in the methanol solution, and elucidate the degradation mechanism. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.044
• 作为产物：
  描述：

  普拉克索 在 水 、 氧气 、 孟加拉红内酯 、 lithium hydroxide 作用下， 以 甲醇 为溶剂， 反应 8.0h， 生成 普拉克索杂质08
  参考文献：
  名称：

  Photo-degradation products of pramipexole

  摘要：

  Two pyrrolidine compounds (1 and 2) were isolated from photo-degradation of Bi-Sifrol tablets. Compound 1 was esterified to p-bromophenacyl ester as single-crystal, and then the structure was elucidated by single-crystal X-ray study. Compound 2 was determined by 2D NMR and mass spectra. Otherwise, we established that the photo-degradation of pramipexole was smoothly carried out in the methanol solution, and elucidate the degradation mechanism. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.044