3-Cyclohexene-1-carboxylic acid, 2-(dimethylamino)-1-phenyl-, ethyl ester, trans-, ethanedioate (1:1) | 41524-32-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-Cyclohexene-1-carboxylic acid, 2-(dimethylamino)-1-phenyl-, ethyl ester, trans-, ethanedioate (1:1)
• 英文别名: [(1R,6S)-6-ethoxycarbonyl-6-phenylcyclohex-2-en-1-yl]-dimethylazanium;2-hydroxy-2-oxoacetate
• CAS: 41524-32-7
• 化学式: C19H25NO6
• 分子量: 363.4
• InChiKey: QMXCSXRERXDOJQ-KALLACGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.92
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  7

文献信息

• TILIDINE ISOMERIZATION AND CRYSTALLIZATION PROCESS
  申请人：Siegfried AG

  公开号：EP3331849A1

  公开（公告）日：2018-06-13
• [EN] TILIDINE ISOMERIZATION AND CRYSTALLIZATION PROCESS<br/>[FR] ISOMÉRISATION DE TILIDINE ET PROCÉDÉ DE CRISTALLISATION
  申请人：SIEGFRIED PHARMACHEMIKALIEN MINDEN GMBH

  公开号：WO2017021445A1

  公开（公告）日：2017-02-09

  Tilidine isomerization and crystallization process, comprising providing a reaction mixture comprising cis-tilidine, a dicarboxylic acid, water and an alcohol having 3 to 6 carbon atoms; maintaining the reaction mixture at a temperature T of from 80 °C to 150 °C at specific conditions of time and temperature; removing water from the reaction mixture and crystallizing a trans-tilidine dicarboxylic acid salt from the reaction mixture. The process allows for an efficient integration of isomerization and separation and yields trans-tilidine in a form that is essentially free of side products which are difficult to separate.