1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium trifluoromethanesulfonate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium trifluoromethanesulfonate
• 英文别名: 8-Methyl-1,8-diazabicyclo[5.4.0]-7-undecene trifluoromethanesulfonate；1-Methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium;trifluoromethanesulfonate；1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium;trifluoromethanesulfonate
• 化学式: CF₃O₃S*C₁₀H₁₉N₂
• 分子量: 316.345
• InChiKey: OCIHVDHOCSGCPG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  71.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三氟甲烷磺酸甲酯 反应 2.0h， 以95%的产率得到1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium trifluoromethanesulfonate
  参考文献：
  名称：

  Preparation of fluorinated alkenes in ionic liquids

  摘要：

  The utility of ionic liquids (8-ethyl-1,8-diazabicyclo[5,4,0]-7-undecene trifluoromethanesulfonate and 8-methyl-1,8-diazabicydo[5,4,0]7-undecene trifluoromethanesulfonate) as a safe: recyclable reaction medium for the synthesis of alpha -fluoro-alpha,beta -unsaturated esters by the Horner-Wadsworth-Emmons reaction with aldehydes in the presence of base, is described. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-1139(00)00331-6

文献信息

• Pyrimidine derivative salt
  申请人：——

  公开号：US20010044534A1

  公开（公告）日：2001-11-22

  The invention relates to a compound represented by the general formula (1), 1 where R 1 is an alkyl group or trialkylsilyl group; R 2 is an alkyl group, or a combination of R 2 and R 3 or R 4 forms an alkylene group; each of R 3 and R 4 is a hydrogen or a portion of the alkylene group; and A − is an anion. This compound (an ionic liquid) is useful as a catalyst and/or a reaction solvent in organic syntheses.

  该发明涉及一种由通式（1）表示的化合物，其中R1是烷基或三烷基硅基；R2是烷基，或R2和R3或R4的组合形成亚烷基基团；R3和R4中的每一个是氢或烷基基团的一部分；A-是阴离子。这种化合物（一种离子液体）在有机合成中作为催化剂和/或反应溶剂具有用途。
• Ionic liquids on the basis of 2,3,4,6,7,8,9,10-octahydropyrimido-[1,2-a]azepine (1,8-diazabicyclo[5.4.0]undec-7-ene)
  作者：L. L. Tolstikova、B. A. Shainyan

  DOI：10.1134/s1070428006070256

  日期：2006.7

  New ionic liquids containing alkyl and polyfluoroalkyl substituents and various anions were synthesized from 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepinium ion (1,8-diazabicyclo[5.4.0]undec-7-en-8-ium). Their NMR spectra and miscibility with water and organic solvents were studied.