3-[2-(thiophen-2-ylmethylidene)hydrazinyl]propanenitrile | 30152-45-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 3-[2-(thiophen-2-ylmethylidene)hydrazinyl]propanenitrile
• CAS: 30152-45-5
• 化学式: C₈H₉N₃S
• 分子量: 179.246
• InChiKey: WIRZRSNHALTLAV-UHFFFAOYSA-N

物化性质

• 沸点：
  368.8±38.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.59
• 重原子数：
  12.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  48.18
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-[2-(thiophen-2-ylmethylidene)hydrazinyl]propanenitrile 在 sodium 作用下， 以 正丁醇 为溶剂， 生成 1-(2-噻吩甲基)-1H-吡唑-5-胺
  参考文献：
  名称：

  Approach to the Library of Fused Pyridine-4-carboxylic Acids by Combes-Type Reaction of Acyl Pyruvates and Electron-Rich Amino Heterocycles

  摘要：

  A library of fused pyridine-4-carboxylic acids (including pyrazolo[3,4-b]pyridines, isoxazolo[5,4-b]pyridines, furo[2,3-b]pyridines, thieno[2,3-b]pyridines, and pyrido[2,3-d]pyrimidines) was generated by Combes-type reaction of acyl pyruvates and electron-rich amino heterocycles followed by hydrolysis of the ester. The library members were also demonstrated to undergo the standard combinatorial transformations including amide coupling and esterification, as well as less common heterocyclizations to 1,2,4-triazoles and 1,2,4-oxadiazoles.

  DOI：

  10.1021/cc100040q
• 作为产物：
  描述：

  2-噻吩甲醛 、 2-氰基乙基肼 生成 3-[2-(thiophen-2-ylmethylidene)hydrazinyl]propanenitrile
  参考文献：
  名称：

  Approach to the Library of Fused Pyridine-4-carboxylic Acids by Combes-Type Reaction of Acyl Pyruvates and Electron-Rich Amino Heterocycles

  摘要：

  A library of fused pyridine-4-carboxylic acids (including pyrazolo[3,4-b]pyridines, isoxazolo[5,4-b]pyridines, furo[2,3-b]pyridines, thieno[2,3-b]pyridines, and pyrido[2,3-d]pyrimidines) was generated by Combes-type reaction of acyl pyruvates and electron-rich amino heterocycles followed by hydrolysis of the ester. The library members were also demonstrated to undergo the standard combinatorial transformations including amide coupling and esterification, as well as less common heterocyclizations to 1,2,4-triazoles and 1,2,4-oxadiazoles.

  DOI：

  10.1021/cc100040q