(4'-formyl-biphenyl-2-yl)-acetic acid | 669713-88-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4'-formyl-biphenyl-2-yl)-acetic acid
• 英文别名: 2-[2-(4-formylphenyl)phenyl]acetic acid
• CAS: 669713-88-6
• 化学式: C₁₅H₁₂O₃
• 分子量: 240.258
• InChiKey: BHPKMOXMGSWOOV-UHFFFAOYSA-N

物化性质

• 熔点：
  171-173 °C
• 沸点：
  463.7±38.0 °C(Predicted)
• 密度：
  1.239±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  氯唑沙宗 、 (4'-formyl-biphenyl-2-yl)-acetic acid 生成
  参考文献：
  名称：

  Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3925 - 3930

  摘要：

  DOI：
• 作为产物：
  描述：

  邻溴苯乙酸 、 4-甲酰基苯硼酸 在 caesium carbonate 、 bis(triphenylphosphine)palladium(II)-chloride 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 8.25h， 以45%的产率得到(4'-formyl-biphenyl-2-yl)-acetic acid
  参考文献：
  名称：

  新系列的4-（取代的联苯-4-基）-6-甲基-2-氧代/硫代氧代1,2,3,4-四氢-嘧啶-5-羧酸乙酯的合成及抑菌活性

  摘要：

  新系列的4-（取代的联苯-4-基）-6-甲基-2-氧代1,2,3,4-四氢-嘧啶-5-羧酸乙酯和4-（取代的联苯-4-基合成了）-6-甲基-2-硫代-1,2,3,4-四氢-嘧啶-5-羧酸乙酯，并根据1 H NMR，Mass（ ES / MS），元素分析和熔点。评估体外 抗菌活性（MIC活性）并将其与标准药物进行比较环丙沙星，司帕沙星和曲伐沙星。这个新系列中的大多数化合物对革兰氏阳性和革兰氏阴性生物均显示出中等的抗菌活性。J.杂环化​​学。（2010）。

  DOI：

  10.1002/jhet.221

文献信息

• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• Cramer, Richard D.; Poss, Michael A.; Hermsmeier, Mark A., Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3931 - 3933
  作者：Cramer, Richard D.、Poss, Michael A.、Hermsmeier, Mark A.、Caulfield, Thomas J.、Kowala, Mark C.、Valentine, Maria T.

  DOI：——

  日期：——
• Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
  作者：Richard D. Cramer、Michael A. Poss、Mark A. Hermsmeier、Thomas J. Caulfield、Mark C. Kowala、Maria T. Valentine

  DOI：10.1021/jm990159q

  日期：1999.9.1

  The principle of bioisosterism-similarly shaped molecules are more likely to share biological properties than are other molecules-has long helped to guide drug discovery. An algorithmic implementation of this principle, based on shape comparisons of a single rule-generated "topomer" conformation per molecule, had been found to be the descriptor most consistently predictive of similar biological properties, in retrospective studies, and also to be well-suited for searching large (>10(12)) "virtual libraries" of potential reaction products. Therefore a prospective trial of this shape similarity searching method was carried out, with synthesis of 425 compounds and testing of them for inhibition of binding of angiotensin II (A-II). The 63 compounds that were identified by shape searching as most similar to any of four query structures included all of the seven compounds found to be highly active, with none of the other 362 structures being highly active (p < 0.001). Additional consistent relations (p < 0.05) were found, among all 425 compounds, between the degree of shape similarity to the nearest query structure and the frequency of various levels of observed activity. Known "SAR" (rules specifying structural features required for A-II antagonism) were also regenerated within the biological data for the 63 shape similar structures.
• QUINOLINES USEFUL IN TREATING CARDIOVASCULAR DISEASE
  申请人：Wyeth, A Corporation of the State of Delaware

  公开号：EP1692111A2

  公开（公告）日：2006-08-23
• US7576215B2
  申请人：——

  公开号：US7576215B2

  公开（公告）日：2009-08-18