1-(3-ethyl-5-isoxazolyl)-1-ethanol | 78934-69-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(3-ethyl-5-isoxazolyl)-1-ethanol
• 英文别名: 1-(3-Ethyl-1,2-oxazol-5-yl)ethan-1-ol；1-(3-ethyl-1,2-oxazol-5-yl)ethanol
• CAS: 78934-69-7
• 化学式: C₇H₁₁NO₂
• 分子量: 141.17
• InChiKey: WUDWRXQHRVCLSL-UHFFFAOYSA-N

物化性质

• 沸点：
  71-72 °C(Press: 0.04 Torr)
• 密度：
  1.091±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(3-ethyl-5-isoxazolyl)-1-ethanol 在 palladium on activated charcoal 氢气 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 13.0h， 以88%的产率得到5-ethyl-2-methyl-3(2H)-furanone
  参考文献：
  名称：

  New 5-(2-ethenylsubstituted)-3(2H)-furanones with in vitro antiproliferative activity

  摘要：

  A convenient route to new 3(2H)-furanones is described through hydrogenolysis and subsequent acidic hydrolysis of isoxazoles. The antiproliferative activity of title compounds were evaluated against leukemia-, carcinoma-, neuroblastoma-, and sarcoma-derived human cell lines in comparison to the natural compound geiparvarin. The structure activity relationship indicated that the maximum in vitro antiproliferative activity correlates with the presence of a heterocyclic ring on the ethenyl moiety. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)00776-2
• 作为产物：
  描述：

  1-(3-乙基-4,5-二氢-1,2-恶唑-5-基)乙酮 在 sodium tetrahydroborate 作用下， 以 乙醇 、 苯 为溶剂， 反应 3.0h， 生成 1-(3-ethyl-5-isoxazolyl)-1-ethanol
  参考文献：
  名称：

  New 5-(2-ethenylsubstituted)-3(2H)-furanones with in vitro antiproliferative activity

  摘要：

  A convenient route to new 3(2H)-furanones is described through hydrogenolysis and subsequent acidic hydrolysis of isoxazoles. The antiproliferative activity of title compounds were evaluated against leukemia-, carcinoma-, neuroblastoma-, and sarcoma-derived human cell lines in comparison to the natural compound geiparvarin. The structure activity relationship indicated that the maximum in vitro antiproliferative activity correlates with the presence of a heterocyclic ring on the ethenyl moiety. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)00776-2