2-methyl-2-(4-hydroxyphenyl)-oxirane | 1338606-45-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-methyl-2-(4-hydroxyphenyl)-oxirane
• 英文别名: 4-(2-Methyloxiran-2-yl)phenol
• CAS: 1338606-45-3
• 化学式: C₉H₁₀O₂
• 分子量: 150.177
• InChiKey: YKKRKSZCEAVTEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  32.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-methyl-2-(4-hydroxyphenyl)-oxirane 在 4-二甲氨基吡啶 、 sodium sulfide 、 三乙胺 作用下， 以 N-甲基吡咯烷酮 、 二氯甲烷 、 水 、 异丙醇 为溶剂， 反应 35.0h， 生成 N-cyclopropyl-4-hydroxy-N-[2-hydroxy-2-(4-hydroxyphenyl)propyl]benzenesulfonamide
  参考文献：
  名称：

  Sulfonamides as selective oestrogen receptor β agonists

  摘要：

  A series of p-hydroxybenzenesulphonamides ER beta receptor agonists were discovered and several compounds identified had excellent selectivity over the related ER alpha receptor. One of these, compound 11, had an interesting binding conformation determined by X-ray and represents an excellent starting point in the quest for further selective ER beta agonists. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.041

文献信息

• Sulfonamides as selective oestrogen receptor β agonists
  作者：Lee R. Roberts、Duncan Armor、Carolyn Barker、Andrew Bent、Kirstin Bess、Alan Brown、David A. Favor、David Ellis、Stephen L. Irving、Malcolm MacKenny、Chris Phillips、Nick Pullen、Adam Stennett、Linda Strand、Michelle Styles

  DOI：10.1016/j.bmcl.2011.08.041

  日期：2011.10

  A series of p-hydroxybenzenesulphonamides ER beta receptor agonists were discovered and several compounds identified had excellent selectivity over the related ER alpha receptor. One of these, compound 11, had an interesting binding conformation determined by X-ray and represents an excellent starting point in the quest for further selective ER beta agonists. (C) 2011 Elsevier Ltd. All rights reserved.