(2a¹r,5as)-5a-phenyloctahydro-3H,6H-2a,5,6,8a-tetraazaacenaphthylene | 596820-90-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (2a¹r,5as)-5a-phenyloctahydro-3H,6H-2a,5,6,8a-tetraazaacenaphthylene
• CAS: 596820-90-5
• 化学式: C₁₄H₂₀N₄
• 分子量: 244.34
• InChiKey: UPFBRDGPYNSJMA-OKILXGFUSA-N

物化性质

• 沸点：
  404.2±45.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.01
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  30.54
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (2a¹r,5as)-5a-phenyloctahydro-3H,6H-2a,5,6,8a-tetraazaacenaphthylene 在 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 以80%的产率得到三乙烯四胺
  参考文献：
  名称：

  Phenylglyoxal for polyamines modification and cyclam synthesis

  摘要：

  The bis-aminals obtained by tetraamine and phenylglyoxal condensation display various behaviours such as equilibrium between different configurations, rearrangements that lead to lactam derivatives, or amine deprotection. Our investigations about them were focused on three different linear amines, and then extended to polyazacycloalkanes cyclen and cyclam. Cyclam was also synthesised with the bis-aminals issued from condensation of linear polyamines with phenylglyoxal. The lactam derivatives described here were moreover, employed for the mono-N-functionalisation of tetraamines by phenyl-acetic acid group. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)00656-2
• 作为产物：
  描述：

  苯基丙醇水合物 、 三乙烯四胺 以 乙醇 为溶剂， 反应 5.0h， 生成 (2a¹r,5as)-5a-phenyloctahydro-3H,6H-2a,5,6,8a-tetraazaacenaphthylene
  参考文献：
  名称：

  Phenylglyoxal for polyamines modification and cyclam synthesis

  摘要：

  The bis-aminals obtained by tetraamine and phenylglyoxal condensation display various behaviours such as equilibrium between different configurations, rearrangements that lead to lactam derivatives, or amine deprotection. Our investigations about them were focused on three different linear amines, and then extended to polyazacycloalkanes cyclen and cyclam. Cyclam was also synthesised with the bis-aminals issued from condensation of linear polyamines with phenylglyoxal. The lactam derivatives described here were moreover, employed for the mono-N-functionalisation of tetraamines by phenyl-acetic acid group. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)00656-2