2-(1-ethoxycarbonyl-1-ethylthio)-3H-imidazo[4,5-b]pyridine | 1123801-98-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并吡啶类
• 英文名称: 2-(1-ethoxycarbonyl-1-ethylthio)-3H-imidazo[4,5-b]pyridine
• CAS: 1123801-98-8
• 化学式: C₁₁H₁₃N₃O₂S
• 分子量: 251.309
• InChiKey: KIUUGRYLZAHSSE-UHFFFAOYSA-N

物化性质

• 熔点：
  119-120 °C(Solvent: Ethanol)
• 沸点：
  415.3±51.0 °C(predicted)
• 密度：
  1.32±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.0
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  67.87
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(1-ethoxycarbonyl-1-ethylthio)-3H-imidazo[4,5-b]pyridine 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 20.0h， 以55%的产率得到2-(carbazoyl-1-ethylthio)-3H-imidazo[4,5-b]pyridine
  参考文献：
  名称：

  New Derivatives of 1H-imidazo[4,5-b]pyridine-2(3H)- thione. Synthesis of Thiosemicarbazides and Their Cyclic Analogues

  摘要：

  A series of 2-(arylthiosemicarbazide)-imidazo[4,5-b]pyridines (6-9) were prepared by reaction of 2-(carbazoylalkylthio)-imidazo[4,5-b]pyridines (4 and 5) with selected arylisothiocyanates. The thiosemicarbazides 6 and 7 were cyclized with 2-bromoacetophenone to give the derivatives of imidazo[4,5-b]pyridine 10 and 11. Compounds (2-11) were characterized by elemental analysis as well as IR and H-s1 NMR spectroscopy.

  DOI：

  10.1080/10426500701648077
• 作为产物：
  描述：

  1H-咪唑并[4,5-B]吡啶-2-硫醇 、 2-氯丙酸乙酯 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 5.5h， 以84%的产率得到2-(1-ethoxycarbonyl-1-ethylthio)-3H-imidazo[4,5-b]pyridine
  参考文献：
  名称：

  New Derivatives of 1H-imidazo[4,5-b]pyridine-2(3H)- thione. Synthesis of Thiosemicarbazides and Their Cyclic Analogues

  摘要：

  A series of 2-(arylthiosemicarbazide)-imidazo[4,5-b]pyridines (6-9) were prepared by reaction of 2-(carbazoylalkylthio)-imidazo[4,5-b]pyridines (4 and 5) with selected arylisothiocyanates. The thiosemicarbazides 6 and 7 were cyclized with 2-bromoacetophenone to give the derivatives of imidazo[4,5-b]pyridine 10 and 11. Compounds (2-11) were characterized by elemental analysis as well as IR and H-s1 NMR spectroscopy.

  DOI：

  10.1080/10426500701648077