1-(2,6-dimethoxyphenyl)trifluoromethylketone | 190665-12-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,6-dimethoxyphenyl)trifluoromethylketone
• 英文别名: 1-(2,6-Dimethoxyphenyl)-2,2,2-trifluoroethan-1-one；1-(2,6-dimethoxyphenyl)-2,2,2-trifluoroethanone
• CAS: 190665-12-4
• 化学式: C₁₀H₉F₃O₃
• 分子量: 234.175
• InChiKey: REQVPKLQCMXJEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(2,6-dimethoxyphenyl)trifluoromethylketone 在 三溴化硼 、 potassium carbonate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 0.25h， 生成 [3-Hydroxy-2-(2,2,2-trifluoro-acetyl)-phenoxy]-acetic acid methyl ester
  参考文献：
  名称：

  Benzofuran derivatives as ETA-selective, non-peptide endothelin antagonists

  摘要：

  The synthesis and SAR relationships of a series of 4-benzyloxy-3-methylbenzofuran-2-carboxylic acids are described. Compounds from this series show 2- to 16-fold selective binding to the ETA receptor in the micromolar range, and two compounds from this series (32 and 40) were demonstrated to exhibit ETA antagonist activity.

  DOI：

  10.1016/s0223-5234(97)81679-0
• 作为产物：
  描述：

  1-(2,6-dimethoxyphenyl)-2,2,2-trifluoroethanol 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以90.4%的产率得到1-(2,6-dimethoxyphenyl)trifluoromethylketone
  参考文献：
  名称：

  Benzofuran derivatives as ETA-selective, non-peptide endothelin antagonists

  摘要：

  The synthesis and SAR relationships of a series of 4-benzyloxy-3-methylbenzofuran-2-carboxylic acids are described. Compounds from this series show 2- to 16-fold selective binding to the ETA receptor in the micromolar range, and two compounds from this series (32 and 40) were demonstrated to exhibit ETA antagonist activity.

  DOI：

  10.1016/s0223-5234(97)81679-0

文献信息

• Benzofuran derivatives as ETA-selective, non-peptide endothelin antagonists
  作者：JS Kaltenbronn、J Quin、BR Reisdorph、S Klutchko、EE Reynolds、KM Welch、MA Flynn、AM Doherty

  DOI：10.1016/s0223-5234(97)81679-0

  日期：1997.5

  The synthesis and SAR relationships of a series of 4-benzyloxy-3-methylbenzofuran-2-carboxylic acids are described. Compounds from this series show 2- to 16-fold selective binding to the ETA receptor in the micromolar range, and two compounds from this series (32 and 40) were demonstrated to exhibit ETA antagonist activity.