2-(((6-ethyl-7-hydroxy-2-oxo-2H-chromen-4-yl)methyl)thio)-4,6-dimethylnicotinonitrile | 929512-52-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-(((6-ethyl-7-hydroxy-2-oxo-2H-chromen-4-yl)methyl)thio)-4,6-dimethylnicotinonitrile
• 英文别名: 2-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
• CAS: 929512-52-7
• 化学式: C₂₀H₁₈N₂O₃S
• 分子量: 366.441
• InChiKey: CPAWGZDDOYHQIW-UHFFFAOYSA-N

物化性质

• 沸点：
  596.5±50.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(((6-ethyl-7-hydroxy-2-oxo-2H-chromen-4-yl)methyl)thio)-4,6-dimethylnicotinonitrile 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以73%的产率得到4-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}-6-ethyl-7-hydroxy-2H-chromen-2-one
  参考文献：
  名称：

  Synthesis and properties of 4-(3-aminothieno-[2,3-b]pyridin-2-yl)coumarins

  摘要：

  Substituted 4-[(3-cyanopyridin-2-yl)thiomethyl]coumarins have been synthesized by the alkylation of 2-mercapto-4,6-dimethylnicotinonitrile with 4-chloromethylcoumarins. Substituted 4-(3-amino-thieno[2,3-b]pyridin-2-yl)coumarins have been obtained by a subsequent intramolecular condensation of the methylene and cyano groups. 6H-Chromeno[4,3-d]thieno[3,2-b:5,4-b']dipyridin-6-ones were isolated as a result of the interaction of these compounds with aldehydes, and their aminomethyl derivatives were synthesized.

  DOI：

  10.1007/s10593-012-1083-2
• 作为产物：
  描述：

  4-乙基间苯二酚 在 硫酸 、 三乙胺 作用下， 以 乙醇 、 水 为溶剂， 生成 2-(((6-ethyl-7-hydroxy-2-oxo-2H-chromen-4-yl)methyl)thio)-4,6-dimethylnicotinonitrile
  参考文献：
  名称：

  Synthesis and properties of 4-(3-aminothieno-[2,3-b]pyridin-2-yl)coumarins

  摘要：

  Substituted 4-[(3-cyanopyridin-2-yl)thiomethyl]coumarins have been synthesized by the alkylation of 2-mercapto-4,6-dimethylnicotinonitrile with 4-chloromethylcoumarins. Substituted 4-(3-amino-thieno[2,3-b]pyridin-2-yl)coumarins have been obtained by a subsequent intramolecular condensation of the methylene and cyano groups. 6H-Chromeno[4,3-d]thieno[3,2-b:5,4-b']dipyridin-6-ones were isolated as a result of the interaction of these compounds with aldehydes, and their aminomethyl derivatives were synthesized.

  DOI：

  10.1007/s10593-012-1083-2