2,4-dioxo-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-1-carbonitrile

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2,4-dioxo-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-1-carbonitrile
• 英文别名: 2,4-Dioxo-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-1-carbonitrile；2,4-dioxo-5H-pyrido[1,2-d][1,4]diazepine-1-carbonitrile
• 化学式: C₁₀H₇N₃O₂
• 分子量: 201.184
• InChiKey: XAXFSJKRDHIZCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氯吡啶 、 溴乙酸甲酯 、 氰乙酰胺 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以0.112 g的产率得到methyl 2-amino-1-carbamoylindolizine-3-carboxylate
  参考文献：
  名称：

  Amide and thioamide of cyanoacetic acid in Аd N E type reactions with 2-halopyridinium salts

  摘要：

  A mixture of pyridine-2-thiones and 2-amino-1-cyanoindolizines was obtained by condensation of N-[(alkoxycarbonyl)methyl]- or N-[(aroyl)-methyl]-2-chloro(bromo)pyridinium halides in the presence of 2 equivalents of triethylamine. Furthermore, reacting cyanoacetamide with N-[(alkoxycarbonyl)methyl]-2-chloro(bromo)pyridinium salts afforded a mixture of 2-amino-1-carbamoylindolizine-3-carboxylates and a novel heterocyclic system, 2,4-dioxo-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-1-carbonitrile.

  DOI：

  10.1007/s10593-015-1659-8

文献信息

• Amide and thioamide of cyanoacetic acid in Аd N E type reactions with 2-halopyridinium salts
  作者：Natalya M. Tverdokhleb、Gennadii E. Khoroshilov

  DOI：10.1007/s10593-015-1659-8

  日期：2015.1

  A mixture of pyridine-2-thiones and 2-amino-1-cyanoindolizines was obtained by condensation of N-[(alkoxycarbonyl)methyl]- or N-[(aroyl)-methyl]-2-chloro(bromo)pyridinium halides in the presence of 2 equivalents of triethylamine. Furthermore, reacting cyanoacetamide with N-[(alkoxycarbonyl)methyl]-2-chloro(bromo)pyridinium salts afforded a mixture of 2-amino-1-carbamoylindolizine-3-carboxylates and a novel heterocyclic system, 2,4-dioxo-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-1-carbonitrile.