| 1190116-98-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• CAS: 1190116-98-3
• 化学式: C₁₃H₁₆O₄
• 分子量: 236.268
• InChiKey: KTBBYVHVLWPVRY-UHFFFAOYSA-N

物化性质

• 沸点：
  340.5±27.0 °C(predicted)
• 密度：
  1.099±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.28
• 重原子数：
  17.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 lithium hydroxide 、 盐酸 作用下， 以 水 、 二乙二醇 为溶剂， 反应 0.25h， 以100%的产率得到3-(2-Ethoxy-3-methoxyphenyl)prop-2-enoic acid
  参考文献：
  名称：

  Polymer-Assisted Solution-Phase Synthesis Under Combined Ultrasound and Microwave Irradiation: Preparation of α,β-Unsaturated Esters and Carboxylic Acids, Key Intermediates of Novel Sigma Ligands

  摘要：

  The optimal conditions to prepare ,-unsaturated methyl esters via Wittig reaction combining polymer-assisted solution-phase synthesis (PASPS) methodology and simultaneous ultrasound and microwave irradiation were established. The effects of temperature, solvent, and irradiation time were discussed. Results clearly indicated the superiority of combined ultrasound and microwave-assisted procedure over microwave-assisted methodology. Moreover, an efficient PASPS procedure to prepare ,-unsaturated carboxylic acids via tandem Wittig olefination and hydrolysis reaction was developed under combined ultrasound and microwave irradiation. Generally, a good conversion of aldehydes to acids was observed. The optimized protocols allowed us to quickly prepare a small collection of either ,-unsaturated esters or carboxylic acids, key intermediates for the drug-discovery process of new sigma ligands.

  DOI：

  10.1080/00397910902738112
• 作为产物：
  描述：

  2-乙氧基-3-甲氧基苯甲醛 、 溴乙酸甲酯 在 sodium acetate 作用下， 以 二乙二醇 为溶剂， 反应 0.33h， 生成
  参考文献：
  名称：

  Polymer-Assisted Solution-Phase Synthesis Under Combined Ultrasound and Microwave Irradiation: Preparation of α,β-Unsaturated Esters and Carboxylic Acids, Key Intermediates of Novel Sigma Ligands

  摘要：

  The optimal conditions to prepare ,-unsaturated methyl esters via Wittig reaction combining polymer-assisted solution-phase synthesis (PASPS) methodology and simultaneous ultrasound and microwave irradiation were established. The effects of temperature, solvent, and irradiation time were discussed. Results clearly indicated the superiority of combined ultrasound and microwave-assisted procedure over microwave-assisted methodology. Moreover, an efficient PASPS procedure to prepare ,-unsaturated carboxylic acids via tandem Wittig olefination and hydrolysis reaction was developed under combined ultrasound and microwave irradiation. Generally, a good conversion of aldehydes to acids was observed. The optimized protocols allowed us to quickly prepare a small collection of either ,-unsaturated esters or carboxylic acids, key intermediates for the drug-discovery process of new sigma ligands.

  DOI：

  10.1080/00397910902738112