2-(2-amino-5-(trifluoromethyl)phenyl)benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(2-amino-5-(trifluoromethyl)phenyl)benzoic acid
• 英文别名: 2-[2-Amino-5-(trifluoromethyl)phenyl]benzoic acid；2-[2-amino-5-(trifluoromethyl)phenyl]benzoic acid
• 化学式: C₁₄H₁₀F₃NO₂
• 分子量: 281.234
• InChiKey: AEKMEYDNBGCXRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-羧基苯硼酸 、 4-氨基-3-溴三氟甲苯 在 四(三苯基膦)钯 caesium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以17%的产率得到2-(2-amino-5-(trifluoromethyl)phenyl)benzoic acid
  参考文献：
  名称：

  Design and synthesis of potential β-sheet nucleators via Suzuki coupling reaction

  摘要：

  Three series of compounds characterized by biphenylic structure were synthesized in order to develop new scaffolds able to induce P-sheet folding in the peptides. Microwave flash heating was used in order to shorten reaction times and to enhance the obtained yields. Simulated annealing molecular dynamics simulations demonstrated that some of the compounds were capable of adopting a 15-membered intramolecularly hydrogen-bonded conformation, which supports an antiparallel beta-sheet structure. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.09.071

文献信息

• Design and synthesis of potential β-sheet nucleators via Suzuki coupling reaction
  作者：Elisa Perissutti、Francesco Frecentese、Antonio Lavecchia、Ferdinando Fiorino、Beatrice Severino、Francesca De Angelis、Vincenzo Santagada、Giuseppe Caliendo

  DOI：10.1016/j.tet.2007.09.071

  日期：2007.12

  Three series of compounds characterized by biphenylic structure were synthesized in order to develop new scaffolds able to induce P-sheet folding in the peptides. Microwave flash heating was used in order to shorten reaction times and to enhance the obtained yields. Simulated annealing molecular dynamics simulations demonstrated that some of the compounds were capable of adopting a 15-membered intramolecularly hydrogen-bonded conformation, which supports an antiparallel beta-sheet structure. (c) 2007 Elsevier Ltd. All rights reserved.