2-(羧基甲基)苯硼酸 | 1001108-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(羧基甲基)苯硼酸
• 中文别名: 2-(2-二羟硼基苯基)乙酸
• 英文名称: 2-(carboxymethyl)-phenyl boronic acid
• 英文别名: 2-(2-Boronophenyl)acetic acid
• CAS: 1001108-64-0
• 化学式: C₈H₉BO₄
• mdl: MFCD08704668
• 分子量: 179.968
• InChiKey: ZWCYROWFNLFPED-UHFFFAOYSA-N

物化性质

• 沸点：
  433.1±47.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.27
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(羧基甲基)苯硼酸 、 邻溴苄胺 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37%的产率得到2'-(aminomethyl)biphenyl-2-acetic 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

• HETEROARYL ETHERS AND PROCESSES FOR THEIR PREPARATION
  申请人：Mansour Tarek Suhayl

  公开号：US20090291971A1

  公开（公告）日：2009-11-26

  The present invention relates to processes for the preparation of heteroaryl ethers. In some embodiments, the processes relate to cross coupling reactions between triazol-1-yloxy and triazol-1-yl heterocycles with aryl boronic acids. In a further aspect, this invention also relates to compounds that are useful for the treatment of oncological diseases or disorders, and for the treatment of inflammation.

  本发明涉及异杂环醚的制备过程。在某些实施例中，该过程涉及三唑-1-氧基和三唑-1-基杂环与芳基硼酸的交叉偶联反应。在另一个方面，本发明还涉及用于治疗肿瘤性疾病或疾病和治疗炎症的化合物。
• 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.