1-[4-(3-氯-4-羟基苯基)苯基]乙酮 | 106271-58-3

• 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: 1-[4-(3-氯-4-羟基苯基)苯基]乙酮
• 英文名称: 1-(3'-chloro-4'-hydroxy-[1,1'-biphenyl]-4-yl)ethanone
• 英文别名: 1-(3'-chloro-4'-hydroxy-biphenyl-4-yl)-ethanone；1-(3'-Chlor-4'-hydroxy-biphenyl-4-yl)-aethanon；3-chloro-4-hydroxy-4'-acetylbiphenyl；4-(4-Acetylphenyl)-2-chlorophenol；1-[4-(3-chloro-4-hydroxyphenyl)phenyl]ethanone
• CAS: 106271-58-3
• 化学式: C₁₄H₁₁ClO₂
• 分子量: 246.693
• InChiKey: KDIKIDPKZYEJGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 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：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-溴-2-氯苯酚 在 potassium phosphate 、 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 、 丙酮 为溶剂， 反应 20.0h， 生成 1-[4-(3-氯-4-羟基苯基)苯基]乙酮
  参考文献：
  名称：

  Selective arylation of phenol proteted propygyl bromide via pd-catalysed Suzuki coupling reaction: synthesis, mechanistic studies by DFT calculations and Their Pharmacological Aspects"

  摘要：

  Biaryls are the potential source of synthetic drugs. The present study describes the synthesis of a series of functionalized biphenyl derivatives (3a-3g) using Pd-catalyzed Suzuki coupling reaction. The experimental results revealed the facile synthesis of biphenyl derivatives (3a-3g) with notably high yield (80-88%). Density functional theory (DFT) studies were performed by Gaussian 09 software in order to rationalize the selectivity of coupling at C-Br bond instead of C-Cl bond. In addition of synthesis. the biological activities (biofilm inhibition. hemolytic and anti-thrombolytic) of these novel compounds were investigated. These results exhibited good biofilm inhibition (5.86-65.8%), hemolytic (1.32-30.1%) and anti-thrombolytic activities (9.64-42.5%), indicating the potential use of these compounds for pharmaceutical applications.

  DOI：

  10.32383/appdr/78920

文献信息

• COMPOUND
  申请人：VICKER Nigel

  公开号：US20090186900A1

  公开（公告）日：2009-07-23

  There is provided a compound of Formula I wherein the various symbols are as defined in the description, and a method of manufacturing a medicament for use in the therapy of a condition or disease associated with 17β-hydroxysteroid dehydrogenase (17β-HSD), comprising a compound of Formula I.

  提供了一种式子为I的化合物，其中各符号的定义如说明书所述，并提供一种制造药物的方法，用于治疗与17β-羟基类固醇脱氢酶（17β-HSD）相关的疾病或病症，包括化合物I。
• WO2007/96647
  申请人：——

  公开号：——

  公开（公告）日：——
• Tritylation of Some Phenols and Naphthols
  作者：NG. PH. BUU-HOÏ、RICHARD RIPS

  DOI：10.1021/jo01357a021

  日期：1957.6
• BIPHENYL COMPOUND
  申请人：KANTO KAGAKU KABUSHIKI KAISHA

  公开号：EP0315701B1

  公开（公告）日：1993-12-29
• DIARYL COMPOUNDS AS NON-STEROIDAL INHIBITORS OF 17-BETA HYDROXYSTEROID DEHYDROGENASE AND/OR STEROID SULPHATASE FOR THE TREATMENT OF OESTROGEN-RELATED DISEASES SUCH AS HORMONE DEPENDENT BREAST CANCER
  申请人：Sterix Limited

  公开号：EP2013176A2

  公开（公告）日：2009-01-14