ethyl (cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole)-3-carboxylate | 483282-81-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: ethyl (cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole)-3-carboxylate
• CAS: 483282-81-1
• 化学式: C₁₅H₁₆N₄O₂S
• 分子量: 316.384
• InChiKey: XAUSIXFGKZTBBD-UHFFFAOYSA-N

物化性质

• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  69.38
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl (cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole)-3-carboxylate 在 sodium hydroxide 作用下， 反应 0.75h， 以61%的产率得到3-(cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole)carboxylic acid
  参考文献：
  名称：

  Studies with Polyfunctionality Substituted Heterocycles: Novel Syntheses of Thienopyrimido-1,2,4-triazoles

  摘要：

  Several 3-substituted-(un)-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazoles 10, 11, 12, 13, and 14 were prepared by reaction of an appropriate substituted 2-amino-3-cyanothiophene 1 with aliphatic acids or benzoyl chloride. Also the fusion of 1 with urea, thiourea to give the corresponding 2-oxo or thioxo-4-aminopyrimidine derivatives 6a, b and other reactions of compound 1 are reported.

  DOI：

  10.1080/10426500210219
• 作为产物：
  描述：

  3,5,6,7,8,9-hexahydrocyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one 在 一水合肼 、 三氯氧磷 作用下， 以 1,4-二氧六环 为溶剂， 反应 26.0h， 生成 ethyl (cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole)-3-carboxylate
  参考文献：
  名称：

  Studies with Polyfunctionality Substituted Heterocycles: Novel Syntheses of Thienopyrimido-1,2,4-triazoles

  摘要：

  Several 3-substituted-(un)-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazoles 10, 11, 12, 13, and 14 were prepared by reaction of an appropriate substituted 2-amino-3-cyanothiophene 1 with aliphatic acids or benzoyl chloride. Also the fusion of 1 with urea, thiourea to give the corresponding 2-oxo or thioxo-4-aminopyrimidine derivatives 6a, b and other reactions of compound 1 are reported.

  DOI：

  10.1080/10426500210219