| 692776-54-8

• 分子结构分类: 有机化合物
• CAS: 692776-54-8
• 化学式: C₁₂H₁₁NO₂
• 分子量: 201.225
• InChiKey: SCMZSFQJKKRNPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.05
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  47.17
• 氢给体数：
  1.0
• 氢受体数：
  2.0

文献信息

• Borane adducts of punicine and of its dehydroxy derivatives (pyridinium-1-yl)-2- and 3-phenolates
  作者：Christian F. Otto、Colin Herzberger、Ming Liu、Jan C. Namyslo、Martin Nieger、Tyll Freese、Felix Lederle、Eike G. Hübner、Andreas Schmidt

  DOI：10.1016/j.tet.2020.131627

  日期：2020.11

  The natural product punicine (Punica granatum) exists in two tautomeric forms, the cross-conjugated mesomeric betaine 1-(pyridinium-1-yl)-2-hydroxy-phenyl-5-olate and the conjugated mesomeric betaine 1-(pyridinium-1-yl)-5-hydroxy-phenyl-2-olate. Punicine as well as its picoline derivatives reacted with tris(pentafluorophenyl)borane exclusively at the 2′-olate group to form zwitterionic borates. Correspondingly

  天然产物矮牵牛（Punica granatum）以两种互变异构形式存在：交叉共轭美索美甜菜碱1-（吡啶-1-基）-2-羟基-苯基-5-油酸酯和共轭美索美甜菜碱1-（吡啶-1-1） -基）-5-羟基-苯基-2-油酸酯。Punicine及其甲基吡啶衍生物仅在2'-olate基团上与三（五氟苯基）硼烷反应形成两性离子硼酸酯。相应地，矮牵牛的5'-脱羟基衍生物，共轭的杂环美麦酸甜菜碱1-（吡啶-1-基）-苯基-2-油酸酯及其甲基吡啶衍生物也产生了硼酸酯，而交叉共轭异构体2'的类似反应-脱羟基石榴碱[1-（吡啶-1-基）-苯基-3-油酸酯]没有形成稳定的加合物。
• Intermolecular interactions of punicin derivatives
  作者：Marcel Albrecht、Mimoza Gjikaj、Andreas Schmidt

  DOI：10.1016/j.tet.2010.06.079

  日期：2010.8

  The 2- and 4-methyl derivates of punicin [N-(2',5'-dihydroxyphenyl)-pyridinium chloride] were subjected to Knoevenagel reactions. Starting materials as well as reaction products were examined with respect to homo and hetero-intermolecular interactions. It was found that N-(2',5'-dihydroxyphenyl)-2-methylpyridinium chloride forms a stable 2:1 complex to hydroquinone. Decomplexation can be accomplished by anion exchange to tetraphenylborate, or by competing complexation with p-benzoquinone. Results of three single crystal X-ray analyses as well as NMR titrations and dilution experiments are presented. (C) 2010 Elsevier Ltd. All rights reserved.