[4-[2-[4-[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 | 198335-03-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [4-[2-[4-[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
• CAS: 198335-03-4
• 化学式: C₃₂H₄₀N₂O₄
• 分子量: 516.681
• InChiKey: ATEISXLDGITWFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.72
• 重原子数：
  38.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  59.08
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [4-[2-[4-[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 在 sodium hydroxide 、 oxonium 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以89%的产率得到1-hydroxy-4-[2-[4-[2-(1-hydroxy-2,2,6,6-tetramethyl-3H-pyridin-4-yl)ethynyl]phenyl]ethynyl]-2,2,6,6-tetramethyl-3H-pyridine
  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：

  1,4-二碘苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 对甲苯磺酸 、 三乙胺 作用下， 以 苯 为溶剂， 反应 6.0h， 生成 [4-[2-[4-[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