Bromo-acetic acid 2-(4-methanesulfonyl-phenyl)-1,1-dimethyl-2-oxo-ethyl ester | 189955-76-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Bromo-acetic acid 2-(4-methanesulfonyl-phenyl)-1,1-dimethyl-2-oxo-ethyl ester
• CAS: 189955-76-8
• 化学式: C₁₃H₁₅BrO₅S
• 分子量: 363.229
• InChiKey: JKWKPBKASUOCPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.99
• 重原子数：
  20.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  77.51
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Bromo-acetic acid 2-(4-methanesulfonyl-phenyl)-1,1-dimethyl-2-oxo-ethyl ester 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(N-phenylamino)-5,5-dimethyl-4-(4-(methylsulfonyl)-phenyl)-5H-furan-2-one
  参考文献：
  名称：

  A new structural variation on the methanesulfonylphenyl class of selective cyclooxygenase-2 inhibitors

  摘要：

  By inserting an oxygen link between the 3-fluorophenyl and the lactone ring of 5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methanesulfonylphenyl)-2(5H)-furanone 1 (DFU), analogs with enhanced in vitro COX-2 inhibitory potency as well as in vivo potency in models of inflammation were obtained, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00559-4
• 作为产物：
  描述：

  2-hydroxy-2-methyl-1-(4-(methylthio)phenyl)-propan-1-one 在 吡啶 、 magnesium monoperoxyphthalate hexahydrate 作用下， 生成 Bromo-acetic acid 2-(4-methanesulfonyl-phenyl)-1,1-dimethyl-2-oxo-ethyl ester
  参考文献：
  名称：

  A new structural variation on the methanesulfonylphenyl class of selective cyclooxygenase-2 inhibitors

  摘要：

  By inserting an oxygen link between the 3-fluorophenyl and the lactone ring of 5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methanesulfonylphenyl)-2(5H)-furanone 1 (DFU), analogs with enhanced in vitro COX-2 inhibitory potency as well as in vivo potency in models of inflammation were obtained, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00559-4