3,5-Dimethyl-4-(3-oxobutyl)isoxazol | 19788-38-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-Dimethyl-4-(3-oxobutyl)isoxazol
• 英文别名: 4-<3-Oxo-butyl>-3,5-dimethyl-isoxazol；3,5-dimethyl-4-(3-oxobutyl)isoxazole；4-(3,5-dimethyl-isoxazol-4-yl)-butan-2-one；4-(3,5-Dimethyl-4-isoxazolyl)-2-butanone；4-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
• CAS: 19788-38-6
• 化学式: C₉H₁₃NO₂
• 分子量: 167.208
• InChiKey: TVVQTAUXLCCPNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3,5-Dimethyl-4-(3-oxobutyl)isoxazol 在 氢气 作用下， 以 乙醇 为溶剂， 生成 1 - (2,6 - 二甲基吡啶-3 - 基)乙酮
  参考文献：
  名称：

  One-step synthesis of thiazolo[3,2-a]pyridines by a multicomponent reaction of β-enaminonitriles, α,β-unsaturated aldehydes, and 2-aminothiol hydrochlorides

  摘要：

  A wide library of 3,7,8,8a-tetrahydro-2H-thiazolo[3,2-a]pyridines has been prepared by simple heating in acetonitrile of beta-enaminonitriles, alpha,beta-unsaturated aldehydes and 2-aminothiol hydrochlorides. Chemical yields depend on the nature, hindrance, and position of the substituents. The scope, limitations, and stereocontrol associated to this three-component reaction have been studied in detail. In general, the diastereoinduction observed in the three new stereogenic centers generated in the pro-chiral alpha,beta-unsaturated aldehyde is low. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.02.051