[4-[2-[3-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate | 198335-02-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: [4-[2-[3-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate
• CAS: 198335-02-3
• 化学式: C₃₂H₄₄N₂O₆
• 分子量: 552.711
• InChiKey: STPLBHASMQSQHG-UHFFFAOYSA-N

物化性质

• 沸点：
  643.2±65.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  40.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  99.54
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [4-[2-[3-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 6.0h， 以3%的产率得到[4-[2-[3-[2-(1-acetyloxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]phenyl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridin-1-yl] acetate
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2
• 作为产物：
  描述：

  1,3-二溴苯 在 bis-triphenylphosphine-palladium(II) chloride 、 氢氧化钾 、 copper(l) iodide 、 乙基溴化镁 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 生成 [4-[2-[3-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2