KA-3-7-1 | 1373869-93-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: KA-3-7-1
• CAS: 1373869-93-2
• 化学式: C₁₁H₁₉N₃O₂S
• 分子量: 257.357
• InChiKey: UQACWJZPCUJSFB-AXPYHWFSSA-N

物化性质

• 沸点：
  367.1±34.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.07
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  67.92
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  KA-3-7-1 在 孟加拉红内酯 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以1 mg的产率得到普拉克索杂质16
  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：

  甲醇 、 普拉克索 在 氧气 、 孟加拉红内酯 作用下， 反应 1.0h， 以26 mg的产率得到KA-3-7-1
  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