2-benzyl-4-nitro-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine | 1338471-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并嘧啶类
• 英文名称: 2-benzyl-4-nitro-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine
• 英文别名: 2-benzyl-4-nitro-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c]pyrimidine
• CAS: 1338471-90-1
• 化学式: C₁₄H₁₇N₃O₂
• 分子量: 259.308
• InChiKey: DXTRVABFQGLLRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-benzyl-4-nitro-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 为溶剂， 23.0 ℃ 、900.02 kPa 条件下， 反应 6.0h， 生成 (4S,4aR)-octahydropyrrolo[1,2-c]pyrimidin-4-ylamine
  参考文献：
  名称：

  Chemistry of Nitroenamines. Part 2. Synthesis of Saturated Pyrrolo-pyrimidines and -pyrazines

  摘要：

  New saturated pyrrolo-pyrimidines and pyrrolo-pyrazines were synthesized from 2-nitromethylene-pyrrolidine. Additionally, some simple aminomethylated derivatives of Mannich type were prepared. The nitro compounds were reduced into diastereomeric amines, which were separated and characterized structurally.

  DOI：

  10.3987/com-11-12246
• 作为产物：
  描述：

  聚合甲醛 、 (2Z)-2-(硝基甲基烯)吡咯烷 、 苄胺 以 甲醇 为溶剂， 以81%的产率得到2-benzyl-4-nitro-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine
  参考文献：
  名称：

  Chemistry of Nitroenamines. Part 2. Synthesis of Saturated Pyrrolo-pyrimidines and -pyrazines

  摘要：

  New saturated pyrrolo-pyrimidines and pyrrolo-pyrazines were synthesized from 2-nitromethylene-pyrrolidine. Additionally, some simple aminomethylated derivatives of Mannich type were prepared. The nitro compounds were reduced into diastereomeric amines, which were separated and characterized structurally.

  DOI：

  10.3987/com-11-12246