| 1319649-60-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1319649-60-9
• 化学式: C₆H₂F₄N₂
• 分子量: 178.089
• InChiKey: SABSQNIEKOBXQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.64
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  36.74
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 水 作用下， 以45%的产率得到4-Formyl-2,3,5,6-tetrafluor-pyridin
  参考文献：
  名称：

  Synthesis of some fluorine-containing pyridinealdoximes of potential use for the treatment of organophosphorus nerve-agent poisoning

  摘要：

  Fluoroheterocyclic aldoximes were screened as therapeutic agents for the treatment of anticholinesterase poisoning. 2-Fluoropyridine-3- and -6-aldoxime, and 3-fluoropyridine-2- and -4-aldoxime, were synthesised. Attempts to obtain 3,5,6-trifluoropyridine-2,4-bis(aldoxime) and -2-aldoxime, however, proved unsuccessful. Pentafluorobenzaldoxime was prepared by oximation of pentafluorobenzaldehyde. Acid dissociation constants (pK(a)) and second-order rate constants (k(ox)-) of the fluorinated pyridinealdoximes towards satin were measured. 2,3,5,6-Tetrafluoropyridine-4-aldoxime had the best profile: its k(ox)- approached that of the therapeutic oxime P2S (310 vs. 120 l mol(-1) min(-1)), but its higher pK(a) (9.1 vs. 7.8) fell short of the target figure of 8 required for reactivation of inhibited acetylcholinesterase in vivo. N-alkylation of the fluorinated pyridine-aldoximes may reduce their pK(a) nearer to 8 and enhance their therapeutic potential. Crown Copyright (c) 2011 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.05.028
• 作为产物：
  描述：

  2,3,5,6-四氟吡啶-4-腈 在 甲酸 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of some fluorine-containing pyridinealdoximes of potential use for the treatment of organophosphorus nerve-agent poisoning

  摘要：

  Fluoroheterocyclic aldoximes were screened as therapeutic agents for the treatment of anticholinesterase poisoning. 2-Fluoropyridine-3- and -6-aldoxime, and 3-fluoropyridine-2- and -4-aldoxime, were synthesised. Attempts to obtain 3,5,6-trifluoropyridine-2,4-bis(aldoxime) and -2-aldoxime, however, proved unsuccessful. Pentafluorobenzaldoxime was prepared by oximation of pentafluorobenzaldehyde. Acid dissociation constants (pK(a)) and second-order rate constants (k(ox)-) of the fluorinated pyridinealdoximes towards satin were measured. 2,3,5,6-Tetrafluoropyridine-4-aldoxime had the best profile: its k(ox)- approached that of the therapeutic oxime P2S (310 vs. 120 l mol(-1) min(-1)), but its higher pK(a) (9.1 vs. 7.8) fell short of the target figure of 8 required for reactivation of inhibited acetylcholinesterase in vivo. N-alkylation of the fluorinated pyridine-aldoximes may reduce their pK(a) nearer to 8 and enhance their therapeutic potential. Crown Copyright (c) 2011 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.05.028