2-(piperazin-1-yl)adamantane-2-carbonitrile | 950603-08-4

• 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: 2-(piperazin-1-yl)adamantane-2-carbonitrile
• 英文别名: 2-N-piperazino-2-cyanoadamantane；2-piperazin-1-yladamantane-2-carbonitrile
• CAS: 950603-08-4
• 化学式: C₁₅H₂₃N₃
• 分子量: 245.368
• InChiKey: YVEJXFRCTCRJSQ-UHFFFAOYSA-N

物化性质

• 沸点：
  403.2±30.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  39.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  金刚烷酮 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 生成 2-(piperazin-1-yl)adamantane-2-carbonitrile
  参考文献：
  名称：

  Synthesis of 2-amino-2-cyanoadamantane and its derivatives

  摘要：

  Synthetic routes to new amino nitriles with the functional groups at the 2-position of the adamantane core, based on reactions of adamantanonimines with acetone cyanohydrin or of adamantanone cyanohydrin with aliphatic amines, are considered. The products can be used for preparing new biologically active substances, unsymmetrical adamantyl-containing diamines or amino acids.

  DOI：

  10.1134/s1070427212090145

文献信息

• Transamination of α-amino nitriles
  作者：Yu. V. Popov、V. M. Mokhov、N. A. Tankabekyan

  DOI：10.1134/s1070428014010047

  日期：2014.1

  alpha-Amino nitriles containing a primary amino group undergo transamination with aliphatic and aromatic amines under mild conditions with high yields. A probable reaction mechanism involving intermediate elimination of cyanide ion has been proposed.
• Synthesis of 2-amino-2-cyanoadamantane and its derivatives
  作者：Yu. V. Popov、V. M. Mokhov、N. A. Tankabekyan、O. Yu. Safronova

  DOI：10.1134/s1070427212090145

  日期：2012.9

  Synthetic routes to new amino nitriles with the functional groups at the 2-position of the adamantane core, based on reactions of adamantanonimines with acetone cyanohydrin or of adamantanone cyanohydrin with aliphatic amines, are considered. The products can be used for preparing new biologically active substances, unsymmetrical adamantyl-containing diamines or amino acids.