ethyl (1-phenyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl)methylmercaptoacetate | 1190204-68-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl (1-phenyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl)methylmercaptoacetate
• CAS: 1190204-68-2
• 化学式: C₁₆H₁₆N₄O₃S
• 分子量: 344.394
• InChiKey: HMAMSCVGJZMEFQ-UHFFFAOYSA-N

物化性质

• 熔点：
  178-180 °C(Solv: ethanol (64-17-5))
• 沸点：
  526.6±60.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.91
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  89.87
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl (1-phenyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl)methylmercaptoacetate 在 一水合肼 作用下， 反应 3.0h， 以34%的产率得到6-methyl-1-phenyl-1,5-dihydro-4H-pyrazolo-[3,4-d]pyrimidin-4-one
  参考文献：
  名称：

  Synthesis of Some Pyridothienopyrazolopyrimidopyrimidine and Mercaptomethylpyrazolopyrimidine Derivatives

  摘要：

  Mercaptomethylpyrazolopyrimidine (2) was synthesized and reacted with ethyl chloroacetate to afford ethyl pyrazolpyrimidinylmethylmercapto acetate (3), which in turn was converted into the corresponding carbohydrazide 4. Carbohydrazide 4 reacts with a variety of reagents to give different pyrazolopyrimidines (5-12). Chloromethyl-pyrazolopyrimidine (1) reacts with chloropyridine to give compound 13, which was subjected in a series of reactions to give new compounds 14-20.

  DOI：

  10.1080/10426500802418479
• 作为产物：
  描述：

  6-mercaptomethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4(5H)-one 、 氯乙酸乙酯 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以69%的产率得到ethyl (1-phenyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl)methylmercaptoacetate
  参考文献：
  名称：

  Synthesis of Some Pyridothienopyrazolopyrimidopyrimidine and Mercaptomethylpyrazolopyrimidine Derivatives

  摘要：

  Mercaptomethylpyrazolopyrimidine (2) was synthesized and reacted with ethyl chloroacetate to afford ethyl pyrazolpyrimidinylmethylmercapto acetate (3), which in turn was converted into the corresponding carbohydrazide 4. Carbohydrazide 4 reacts with a variety of reagents to give different pyrazolopyrimidines (5-12). Chloromethyl-pyrazolopyrimidine (1) reacts with chloropyridine to give compound 13, which was subjected in a series of reactions to give new compounds 14-20.

  DOI：

  10.1080/10426500802418479