4-(1-methylethyl)phenyl 3,5-dimethylisoxazol-4-yl ketone | 90672-81-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(1-methylethyl)phenyl 3,5-dimethylisoxazol-4-yl ketone
• 英文别名: (3,5-Dimethyl-4-isoxazolyl)[4-(1-methylethyl)phenyl]methanone；(3,5-dimethyl-1,2-oxazol-4-yl)-(4-propan-2-ylphenyl)methanone
• CAS: 90672-81-4
• 化学式: C₁₅H₁₇NO₂
• 分子量: 243.305
• InChiKey: IKPVFAGQKRVEIA-UHFFFAOYSA-N

物化性质

• 沸点：
  330.4±30.0 °C(Predicted)
• 密度：
  1.075±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.1
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-(1-methylethyl)phenyl 3,5-dimethylisoxazol-4-yl ketone 在 硫酸 、 碘 、 溴化乙啶 、 magnesium 、 溶剂黄146 作用下， 反应 8.0h， 生成 4-[(3,5-Dimethyl-isoxazol-4-yl)-(4-isopropyl-phenyl)-methylene]-1-methyl-piperidine
  参考文献：
  名称：

  Heterocyclic analogs of chlorcyclizine with potent hypolipidemic activity

  摘要：

  A series of [alpha-(heterocyclyl)benzyl]piperazines was synthesized and their effect of reducing serum cholesterol and triglyceride levels in the rat was evaluated. A systematic exploration of the structure-activity relationships led to the synthesis of (R,S)-(3,5-dimethylisoxazol-4-yl)[4-(1-methylethyl)phenyl] (4-methylpiperazin-1-yl)methane dihydrochloride (M&B 31 426), which had potent activity in lowering serum lipid levels at a daily oral dose of 2 mg/kg and was 100 times more potent than clofibrate.

  DOI：

  10.1021/jm00376a002
• 作为产物：
  描述：

  3,5-二甲基-4-碘基异恶唑 在 sodium metabisulfite 、 正丁基锂 、 铬酸 作用下， 以 丙酮 为溶剂， 生成 4-(1-methylethyl)phenyl 3,5-dimethylisoxazol-4-yl ketone
  参考文献：
  名称：

  Heterocyclic analogs of chlorcyclizine with potent hypolipidemic activity

  摘要：

  A series of [alpha-(heterocyclyl)benzyl]piperazines was synthesized and their effect of reducing serum cholesterol and triglyceride levels in the rat was evaluated. A systematic exploration of the structure-activity relationships led to the synthesis of (R,S)-(3,5-dimethylisoxazol-4-yl)[4-(1-methylethyl)phenyl] (4-methylpiperazin-1-yl)methane dihydrochloride (M&B 31 426), which had potent activity in lowering serum lipid levels at a daily oral dose of 2 mg/kg and was 100 times more potent than clofibrate.

  DOI：

  10.1021/jm00376a002