4-联苯-4-氯乙酸 | 5525-72-4

• 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: 4-联苯-4-氯乙酸
• 英文名称: 4'-Chlor-4-biphenylyl-essigsaeure
• 英文别名: 2-(4'-Chloro-[1,1'-biphenyl]-4-yl)acetic acid；2-[4-(4-chlorophenyl)phenyl]acetic acid
• CAS: 5525-72-4
• 化学式: C₁₄H₁₁ClO₂
• mdl: MFCD03426507
• 分子量: 246.693
• InChiKey: LDEMYLVVZJLDFL-UHFFFAOYSA-N

物化性质

• 熔点：
  153 - 156oC
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-联苯-4-氯乙酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 4-(4-chlorophenyl)phenylacetic acid chloride
  参考文献：
  名称：

  Identification of BR102910 as a selective fibroblast activation protein (FAP) inhibitor

  摘要：

  DOI：

  10.1016/j.bmcl.2021.127846
• 作为产物：
  描述：

  二氧化碳 、 1-氯-4-(4-甲基苯基)苯 在 lithium 3-ethylpentan-3-olate 、 cesium fluoride 作用下， 反应 13.0h， 生成 4-联苯-4-氯乙酸
  参考文献：
  名称：

  Combined Brønsted Base-Promoted CO₂ Fixation into Benzylic C–H Bonds of Alkylarenes

  摘要：

  DOI：

  10.1021/acs.orglett.2c01986

文献信息

• Amido macrolides
  申请人：Kosan Biosciences, Inc.

  公开号：US20030199458A1

  公开（公告）日：2003-10-23

  Various macrolide compounds such as those having the following formulas are provided where the variables have the values provided herein. 1

  各种大环内酯化合物，例如具有以下化学式的化合物，其中变量具有此处提供的值。
• Hydroxyalkanoic acid derivatives
  申请人：Imperial Chemical Industries Limited

  公开号：US04304788A1

  公开（公告）日：1981-12-08

  The invention concerns novel hydroxyalkanoic acid derivatives of the formula: ##STR1## in which A is a straight or branched chain (2-6C)alkylene, R.sup.1 and R.sup.2 are independently hydrogen or (1-6C) alkyl, and R.sup.3 is hydrogen or (1-6C)alkyl, and when R.sup.3 is hydrogen, base-addition salts thereof; and processes for their manufacture. The compounds possess useful anti-arthritic properties and the invention also concerns pharmaceutical compositions of such compounds for use in the treatment of arthritic joint diseases. A representative compound of the invention is 2-2-[4-(4-chlorophenyl)phenyl]-ethoxy}propionic acid.

  本发明涉及新型羟基烷酸衍生物的公式：##STR1## 其中A为直链或支链(2-6C)烷基，R.sup.1和R.sup.2分别为氢或(1-6C)烷基，R.sup.3为氢或(1-6C)烷基，当R.sup.3为氢时，为其碱盐加成物；以及其制备方法。这些化合物具有有用的抗关节炎性质，本发明还涉及这种化合物的制药组合物，用于治疗关节炎性疾病。本发明的代表化合物是2-2-[4-(4-氯苯基)苯基]-乙氧基}丙酸。
• PHARMACEUTICAL COMPOSITION AND METHOD
  申请人：Slade Rachel M.

  公开号：US20090155903A1

  公开（公告）日：2009-06-18

  The invention provides compounds, pharmaceutical compositions and methods for the therapeutic treatment and prevention of neurodegenerative disorder and other Aβ 42 -related diseases and disorders.

  该发明提供了化合物、制药组合物和方法，用于治疗和预防神经退行性疾病和其他与Aβ42相关的疾病和障碍。
• Bisphosphonate Inhibition of the Exopolyphosphatase Activity of the <i>Trypanosoma brucei</i> Soluble Vacuolar Pyrophosphatase
  作者：Evangelia Kotsikorou、Yongcheng Song、Julian M. W. Chan、Stephanie Faelens、Zev Tovian、Erin Broderick、Norbert Bakalara、Roberto Docampo、Eric Oldfield

  DOI：10.1021/jm058220g

  日期：2005.9.1

  Trypanosoma brucei, the causative agent of African trypanosomiasis, contains a soluble, vacuolar pyrophosphatase, TbVSP1, not present in humans, which is essential for the growth of bloodstream forms in their mammalian host. Here, we report the inhibition of a recombinant TbVSP1 expressed in Escherichia coli by a panel of 81 bisphosphonates. The IC50 values were found to vary from similar to 2 to 850 mu M. We then used 3D QSAR (comparative molecular field and comparative molecular similarity index; CoMFA and CoMSIA) methods to analyze the enzyme inhibition results. The R-2 values for the experimental versus the QSAR-predicted activities were 0.78 or 0.61 for CoMFA and 0.79 or 0.68 for CoMSIA, for two different alignments. The root-mean-square (rms) pIC(50) error for the best CoMFA model was 0.41 for five test sets of five activity predictions, which translates to a factor of similar to 2.6 error in IC50 prediction. For CoMSIA, the rms pIC(50) error and error factors were 0.35 and 2.2, respectively. In general, the most active compounds contained both a single aromatic ring and a hydrogen bond donor feature. Thirteen of the more potent compounds were then tested in vivo in a mouse model of T. brucei infection. The most active compound in vivo provided a 40% protection from death with no apparent side effects, suggesting that further development of such compounds may be of interest.
• Design, synthesis and evaluation of trifluoromethane sulfonamide derivatives as new potent and selective peroxisome proliferator-activated receptor α agonists
  作者：Nicolas Faucher、Paul Martres、Alain Laroze、Olivier Pineau、Florent Potvain、Didier Grillot

  DOI：10.1016/j.bmcl.2007.11.053

  日期：2008.1

  Starting from the structure of 5, a two-step strategy was applied to identify a new generation of trifluoromethane sulfonamides as potent PPAR alpha agonists. Synthesis, in vitro and in vivo evaluation of the most potent compound are reported. (c) 2007 Elsevier Ltd. All rights reserved.