3-Methanesulfonyloxy-2,2-dimethyl-3-phenyl-propionic acid 2-thioxo-2H-pyridin-1-yl ester | 652169-55-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-Methanesulfonyloxy-2,2-dimethyl-3-phenyl-propionic acid 2-thioxo-2H-pyridin-1-yl ester
• CAS: 652169-55-6
• 化学式: C₁₇H₁₉NO₅S₂
• 分子量: 381.474
• InChiKey: AKYQKFHRPSFUAA-UHFFFAOYSA-N

物化性质

• 沸点：
  546.2±60.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.92
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  74.6
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-Methanesulfonyloxy-2,2-dimethyl-3-phenyl-propionic acid 2-thioxo-2H-pyridin-1-yl ester 以 2,2,2-三氟乙醇 为溶剂， 生成 2-甲基-1-苯基丙烯
  参考文献：
  名称：

  Direct Detection of Ion Pair Formation and Collapse in a Migration Reaction of a β-Phosphate Radical

  摘要：

  [GRAPHICS]In solutions of trifluorotoluene or toluene containing 2,2,2-trifluoroethanol, the beta-phosphate radical heterolyzed to give a detectable ion pair, identified as a solvent-separated species. Rate constants for the radical fragmentation reaction forming the ion pair, for ion pair collapse, and for diffusive escape to free ions were measured. The kinetics and entropy of activation for fragmentation indicate that the rearrangement reaction occurs by a heterolysis pathway in all solvents.

  DOI：

  10.1021/ol036052l
• 作为产物：
  描述：

  2,4-dimethoxybenzyl 3-hydroxy-2,2-dimethyldihydrocinnamate 在 ammonium cerium(IV) nitrate 、 三丁基膦 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 4.0h， 生成 3-Methanesulfonyloxy-2,2-dimethyl-3-phenyl-propionic acid 2-thioxo-2H-pyridin-1-yl ester
  参考文献：
  名称：

  Direct Detection of Ion Pair Formation and Collapse in a Migration Reaction of a β-Phosphate Radical

  摘要：

  [GRAPHICS]In solutions of trifluorotoluene or toluene containing 2,2,2-trifluoroethanol, the beta-phosphate radical heterolyzed to give a detectable ion pair, identified as a solvent-separated species. Rate constants for the radical fragmentation reaction forming the ion pair, for ion pair collapse, and for diffusive escape to free ions were measured. The kinetics and entropy of activation for fragmentation indicate that the rearrangement reaction occurs by a heterolysis pathway in all solvents.

  DOI：

  10.1021/ol036052l