3-[(4-Methoxyphenyl)methoxy]propane-1-thiol | 1080588-12-0

• 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-[(4-Methoxyphenyl)methoxy]propane-1-thiol
• 英文别名: 3-[(4-methoxyphenyl)methoxy]propane-1-thiol
• CAS: 1080588-12-0
• 化学式: C₁₁H₁₆O₂S
• 分子量: 212.313
• InChiKey: KFKUTHQYIAABRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  19.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-[(4-Methoxyphenyl)methoxy]propane-1-thiol 、 3-溴丙炔 在 氢氧化钾 作用下， 以 甲醇 、 甲苯 为溶剂， 生成 3-((3-p-methoxybenzyloxy)prop-1-ylthio)-1-propyne
  参考文献：
  名称：

  Substituted ajoenes as novel anti-cancer agents

  摘要：

  A new synthesis of the ajoene pharmacophore core is presented involving the regioselective radical addition of a thiyl radical to a terminal alkyne as the key step. The synthesis allows structural variation of the two end groups on sulfur, and a range of novel derivatives varying the R(1) group (sulfoxide end) has been prepared and tested against CT-1 transformed. broblast cells for anti-cancer activity. The results indicate comparable or even improved activity compared to the parent natural product ajoene isomers. This opens up the way to systematically studying the biology of the ajoene core. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.056

文献信息

• Substituted ajoenes as novel anti-cancer agents
  作者：Roger Hunter、Catherine H. Kaschula、Iqbal M. Parker、Mino R. Caira、Philip Richards、Susan Travis、Francois Taute、Thozama Qwebani

  DOI：10.1016/j.bmcl.2008.08.056

  日期：2008.10

  A new synthesis of the ajoene pharmacophore core is presented involving the regioselective radical addition of a thiyl radical to a terminal alkyne as the key step. The synthesis allows structural variation of the two end groups on sulfur, and a range of novel derivatives varying the R(1) group (sulfoxide end) has been prepared and tested against CT-1 transformed. broblast cells for anti-cancer activity. The results indicate comparable or even improved activity compared to the parent natural product ajoene isomers. This opens up the way to systematically studying the biology of the ajoene core. (c) 2008 Elsevier Ltd. All rights reserved.