3-溴-5-氯苯甲酸甲酯 | 933585-58-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 3-溴-5-氯苯甲酸甲酯
• 英文名称: methyl 3-bromo-5-chlorobenzoate
• 英文别名: 3-bromo-5-chlorobenzoic acid methyl ester
• CAS: 933585-58-1
• 化学式: C₈H₆BrClO₂
• 分子量: 249.491
• InChiKey: GJKMQSHEAYKNEF-UHFFFAOYSA-N

物化性质

• 沸点：
  283.6±20.0 °C(Predicted)
• 密度：
  1.604±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3-溴-5-氯苯甲酸甲酯 在 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 为溶剂， 反应 1.5h， 生成 3-chloro-5-(2-hydroxypropan-2-yl)benzaldehyde
  参考文献：
  名称：

  WO2018217809A5

  摘要：

  公开号：

  WO2018217809A5

文献信息

• [EN] BIARYL-PROPIONIC ACID DERIVATIVES AND THEIR USE AS PHARMACEUTICALS<br/>[FR] DÉRIVÉS D'ACIDE BIARYL-PROPIONIQUE ET LEUR UTILISATION EN TANT QUE PRODUITS PHARMACEUTIQUES
  申请人：SANOFI SA

  公开号：WO2014154727A1

  公开（公告）日：2014-10-02

  The present invention relates to compounds of the formula (I), wherein X, R, R1, R2, D, E1, E2, E3, E4, G1, G2, G3 and G4 have the meanings indicated in the claims, which are valuable pharmaceutical active compounds. They are inhibitors of the protease cathepsin A, and are useful for the treatment of diseases such as atherosclerosis, heart failure, renal diseases, liver diseases or inflammatory diseases, for example. The invention furthermore relates to processes for the preparation of the compounds of the formula (I), their use and pharmaceutical compositions comprising them.

  本发明涉及式(I)的化合物，其中X、R、R1、R2、D、E1、E2、E3、E4、G1、G2、G3和G4在权利要求中所示的含义，这些化合物是有价值的药用活性化合物。它们是蛋白酶卡特普辛A的抑制剂，可用于治疗动脉粥样硬化、心力衰竭、肾脏疾病、肝脏疾病或炎症性疾病等疾病。此外，本发明还涉及制备式(I)化合物的方法，它们的用途以及包含它们的药物组合物。
• Biaryl-propionic acid derivatives and their use as pharmaceuticals
  申请人：SANOFI

  公开号：US20140296239A1

  公开（公告）日：2014-10-02

  The present invention relates to compounds of the formula I, wherein X, R, R1, R2, D, E1, E2, E3, E4, G1, G2, G3 and G4 have the meanings indicated in the claims, which are valuable pharmaceutical active compounds. They are inhibitors of the protease cathepsin A, and are useful for the treatment of diseases such as atherosclerosis, heart failure, renal diseases, liver diseases or inflammatory diseases, for example. The invention furthermore relates to processes for the preparation of the compounds of the formula I, their use and pharmaceutical compositions comprising them.

  本发明涉及具有以下式I的化合物，其中X、R、R1、R2、D、E1、E2、E3、E4、G1、G2、G3和G4在权利要求中所示的含义，这些化合物是有价值的药用活性化合物。它们是蛋白酶卡特普辛A的抑制剂，可用于治疗动脉粥样硬化、心力衰竭、肾脏疾病、肝脏疾病或炎症性疾病等疾病。此外，本发明还涉及制备具有式I的化合物的方法，它们的用途以及包含它们的药物组合物。
• METHODS AND COMPOSITION OF 4-SUBSTITUTED BENZOYLPIPERAZINE-1-SUBSTITUTED CARBONYLS AS BETA-CATENIN/B-CELL LYMPHOMA 9 INHIBITORS
  申请人：University of Utah Research Foundation

  公开号：US20210171502A1

  公开（公告）日：2021-06-10

  In one aspect, the invention relates to 4-substituted benzoylpiperazine-1-substituted carbonyls, derivatives thereof, and related compounds; synthetic methods for making the compounds; pharmaceutical compositions comprising the compounds; and methods of treating disorders, e.g., various tumors and cancers, associated with β-catenin/BCL9 protein-protein interaction dysfunction using the compounds and compositions. This abstract is intended as a scanning tool for purposes of searching in the particular art and is not intended to be limiting of the present invention.

  在一个方面，该发明涉及4-取代苯甲酰哌嗪-1-取代羰基、其衍生物和相关化合物；制备这些化合物的合成方法；包括这些化合物的药物组合物；以及使用这些化合物和组合物治疗与β-连环蛋白/BCL9蛋白相互作用功能障碍相关的疾病，例如各种肿瘤和癌症的方法。本摘要旨在作为在特定领域进行搜索的扫描工具，并不意味着对本发明的限制。
• Highly stereoselective synthesis of aryl/heteroaryl-<i>C</i>-nucleosides <i>via</i> the merger of photoredox and nickel catalysis
  作者：Yingying Ma、Shihui Liu、Yifan Xi、Hongrui Li、Kai Yang、Zhihao Cheng、Wei Wang、Yongqiang Zhang

  DOI：10.1039/c9cc07184a

  日期：——

  developed. The reaction proceeds smoothly under visible-light irradiation and features the using of cost-effective and easily handled catalysts and starting materials, which allows the highly stereoselective synthesis of diverse aryl/heteroaryl-C-nucleosides in moderate to high yields.

  已经开发了异核糖基/脱氧核糖基酸与芳基/杂芳基溴化物的光氧化还原/镍双催化的脱羧交叉偶联反应。该反应在可见光照射下可顺利进行，其特点是使用经济高效且易于操作的催化剂和起始原料，从而可以以中等至高收率高度立体选择性地合成各种芳基/杂芳基-C-核苷。
• Structure-Based Design of 1,4-Dibenzoylpiperazines as β-Catenin/B-Cell Lymphoma 9 Protein–Protein Interaction Inhibitors
  作者：John A. Wisniewski、Jinya Yin、Kevin B. Teuscher、Min Zhang、Haitao Ji

  DOI：10.1021/acsmedchemlett.5b00284

  日期：2016.5.12

  small-molecule inhibitor with a 1,4-dibenzoylpiperazine scaffold was designed to match the critical binding elements in the β-catenin/B-cell lymphoma 9 (BCL9) protein-protein interaction interface. Inhibitor optimization led to a potent inhibitor that can disrupt the β-catenin/BCL9 interaction and exhibit 98-fold selectivity over the β-catenin/cadherin interaction. The binding mode of new inhibitors was characterized

  设计了具有1,4-二苯甲酰基哌嗪骨架的小分子抑制剂，以匹配β-catenin/ B细胞淋巴瘤9（BCL9）蛋白质-蛋白质相互作用界面中的关键结合元件。抑制剂的优化导致了一种有效的抑制剂，该抑制剂可以破坏β-catenin/ BCL9的相互作用，并且相对于β-catenin/ cadherin的相互作用具有98倍的选择性。通过结构-活性关系和定点诱变研究来表征新抑制剂的结合模式。基于细胞的研究表明，这一系列抑制剂可以选择性抑制经典Wnt信号传导并抑制Wnt /β-catenin依赖性癌细胞的生长。