Di-n-Butyl-2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl-phosphonat | 27375-74-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: Di-n-Butyl-2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl-phosphonat
• 英文别名: (2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-phosphonic acid dibutyl ester
• CAS: 27375-74-2
• 化学式: C₁₁H₁₉F₆O₄P
• 分子量: 360.234
• InChiKey: WOUXJARJCOHZFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.63
• 重原子数：
  22.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  55.76
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Di-n-Butyl-2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl-phosphonat 在 三乙胺 作用下， 反应 0.5h， 生成 O,O-dibutyl-O-(1-trifluoromethyl-2,2,2-trifluoroethyl)phosphate
  参考文献：
  名称：

  Synthesis of organophosphates with fluorine-containing leaving groups as serine esterase inhibitors with potential for Alzheimer disease therapeutics

  摘要：

  Acetylcholinesterase and butyrylcholinesterase inhibitors are potential cognition enhancers in Alzheimer disease. O,O-Dialkylphosphate inhibitors with 1-substituted 2,2,2-trifluoroethoxy leaving groups were synthesized by phosphonate-phosphate rearrangement. Substituents in the 1-position of the leaving group along with the O-alkyl groups modulated potency and selectivity against acetylcholinesterase, butyrylcholinesterase, and carboxylesterase. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.065
• 作为产物：
  描述：

  亚磷酸二丁酯 、 六氟丙酮 生成 Di-n-Butyl-2-hydroxy-1,1,1,3,3,3-hexafluoroisopropyl-phosphonat
  参考文献：
  名称：

  Synthesis of organophosphates with fluorine-containing leaving groups as serine esterase inhibitors with potential for Alzheimer disease therapeutics

  摘要：

  Acetylcholinesterase and butyrylcholinesterase inhibitors are potential cognition enhancers in Alzheimer disease. O,O-Dialkylphosphate inhibitors with 1-substituted 2,2,2-trifluoroethoxy leaving groups were synthesized by phosphonate-phosphate rearrangement. Substituents in the 1-position of the leaving group along with the O-alkyl groups modulated potency and selectivity against acetylcholinesterase, butyrylcholinesterase, and carboxylesterase. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.065