(2-溴苯基)(2-氯苯基)甲酮 | 525561-42-6

• 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-溴苯基)(2-氯苯基)甲酮
• 英文名称: (2-bromophenyl)(2-chlorophenyl)methanone
• 英文别名: 2-Bromo-2'-chlorobenzophenone；(2-bromophenyl)-(2-chlorophenyl)methanone
• CAS: 525561-42-6
• 化学式: C₁₃H₈BrClO
• 分子量: 295.563
• InChiKey: JTVWXJADNYWGAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  (2-溴苯基)(2-氯苯基)甲酮 、 3-(三氟甲基)苯硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 3.0h， 以89%的产率得到(2-chlorophenyl)(3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanone
  参考文献：
  名称：

  Identification of potent RORβ modulators: Scaffold variation

  摘要：

  We sought to develop ROR beta-selective probe molecules in order to investigate the function of the receptor in vitro and in vivo and its role in the pathophysiology of disease. To accomplish this, we modified a potent dual ROR beta/ROR gamma inverse agonist from the primary literature with the goal of improving selectivity for ROR beta vs ROR gamma. Truncation of the Western portion of the molecule ablated activity at ROR gamma and led to a potent series of ROR beta modulators. Continued exploration of this series investigated alternate replacement cores for the aminothiazole ring. Numerous suitable replacements were found during the course of our SAR investigations and are reported herein.

  DOI：

  10.1016/j.bmcl.2018.08.017
• 作为产物：
  描述：

  邻氯苯甲酰氯 、 2-溴苯基硼酸 在 potassium carbonate 作用下， 以 氯仿 为溶剂， 反应 0.58h， 生成 (2-溴苯基)(2-氯苯基)甲酮
  参考文献：
  名称：

  Identification of potent RORβ modulators: Scaffold variation

  摘要：

  We sought to develop ROR beta-selective probe molecules in order to investigate the function of the receptor in vitro and in vivo and its role in the pathophysiology of disease. To accomplish this, we modified a potent dual ROR beta/ROR gamma inverse agonist from the primary literature with the goal of improving selectivity for ROR beta vs ROR gamma. Truncation of the Western portion of the molecule ablated activity at ROR gamma and led to a potent series of ROR beta modulators. Continued exploration of this series investigated alternate replacement cores for the aminothiazole ring. Numerous suitable replacements were found during the course of our SAR investigations and are reported herein.

  DOI：

  10.1016/j.bmcl.2018.08.017

文献信息

• PREPARATION OF CARBOXYLIC COMPOUNDS AND THEIR DERIVATIVES
  申请人：ALBEMARLE CORPORATION

  公开号：EP1095005A1

  公开（公告）日：2001-05-02
• US6096920A
  申请人：——

  公开号：US6096920A

  公开（公告）日：2000-08-01
• [EN] PREPARATION OF CARBOXYLIC COMPOUNDS AND THEIR DERIVATIVES<br/>[FR] PREPARATION DE COMPOSES CARBOXYLIQUES ET DE LEURS DERIVES
  申请人：ALBEMARLE CORP

  公开号：WO2000002840A1

  公开（公告）日：2000-01-20

  Palladium-catalyzed arylation of an olefin (e.g., ethylene) with an aromatic halide (e.g., 2-bromo-6-methoxynaphthalene, m-bromobenzophenone, or 4-isobutyl-1-bromobenzene) is conducted in specified media. After a special acid or base phase separation procedure, palladium-catalyzed carbonylation of the olefinically-substituted aromatic intermediate is conducted in specified media using CO and water or an alcohol to form arylalkylcarboxylic acid or ester or substituted arylalkylcarboxylic acid or ester (e.g., racemic 2-(6-methoxy-2-naphthyl)propionic acid, 2-(3-benzoylphenyl)propionic acid, or 2-(4-isobutylphenyl)propionic acid). The technology is economical and suitable for use on an insdustrial scale whereby reaction mixtures can be efficiently separated into the desired component mixtures without need for excessive capital investment or tedious, time-consuming operations. High yields of high purity products can be achieved.
• Identification of potent RORβ modulators: Scaffold variation
  作者：Christelle Doebelin、Rémi Patouret、Ruben D. Garcia-Ordonez、Mi Ra Chang、Venkatasubramanian Dharmarajan、Scott Novick、Anthony Ciesla、Sean Campbell、Laura A. Solt、Patrick R. Griffin、Theodore M. Kamenecka

  DOI：10.1016/j.bmcl.2018.08.017

  日期：2018.10

  We sought to develop ROR beta-selective probe molecules in order to investigate the function of the receptor in vitro and in vivo and its role in the pathophysiology of disease. To accomplish this, we modified a potent dual ROR beta/ROR gamma inverse agonist from the primary literature with the goal of improving selectivity for ROR beta vs ROR gamma. Truncation of the Western portion of the molecule ablated activity at ROR gamma and led to a potent series of ROR beta modulators. Continued exploration of this series investigated alternate replacement cores for the aminothiazole ring. Numerous suitable replacements were found during the course of our SAR investigations and are reported herein.