2,3,4,6,7,8,9,10-octahydropyrimido[1,2a]azepin-1-ium octylcarbamate | 927889-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2a]azepin-1-ium octylcarbamate
• 英文别名: [DBUH][octylNCO2]
• CAS: 927889-86-9
• 化学式: C₉H₁₆N₂*C₉H₁₉NO₂
• 分子量: 325.495
• InChiKey: ODKAGMDLSFPHLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  23.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  64.93
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  辛胺 、 二氧化碳 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 20.0 ℃ 、2.0 MPa 条件下， 反应 3.0h， 以84%的产率得到2,3,4,6,7,8,9,10-octahydropyrimido[1,2a]azepin-1-ium octylcarbamate
  参考文献：
  名称：

  Synthesis and properties of reversible ionic liquids using CO2, mono- to multiple functionalization

  摘要：

  New carbamate based ionic liquids were prepared using different primary amines such as aliphatic, aryl-, di-, and triamines in the presence of organic superbase and CO2 atmosphere. Many of the prepared compounds can be considered as ionic liquids with low melting points. The reaction conditions based on solvent, type of base, pressure, reaction time, and temperature were optimized and discussed. Tetramethylguanidine (TMG) can be envisaged as an alternative base in order to obtain high yields and purities of carbamate salts specially when primary amines and polyamines are used.The reversibility studies using n-octylamine/DBU and n-octylamine/tetramethylguanidine systems were performed. These studies showed that tetramethylguanidine can lead to more reversible systems while DBU can lead to more stable salts. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.06.082