3-甲酰基[1,1-联苯]-2-羧酸 | 100538-35-0

• 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-甲酰基[1,1-联苯]-2-羧酸
• 中文别名: 3'-甲酰基-[1,1'-联苯]-2-羧酸
• 英文名称: 3'-Formyl-biphenyl-carbonsaeure-(2)
• 英文别名: 2-(3-formylphenyl)benzoic Acid
• CAS: 100538-35-0
• 化学式: C₁₄H₁₀O₃
• 分子量: 226.232
• InChiKey: ZNULJIUYCWDSRX-UHFFFAOYSA-N

物化性质

• 熔点：
  111 °C
• 沸点：
  412.2±28.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  3-甲酰基[1,1-联苯]-2-羧酸 、 氯唑沙宗 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：

文献信息

• Amidocarboxylic acid compounds
  申请人：SANKYO COMPANY, LTD

  公开号：US20040006141A1

  公开（公告）日：2004-01-08

  Amidocarboxylic acid compounds of the formula: 1 wherein R 1 represents hydrogen or alkyl; R 2 represents alkylene; R 3 represents hydrogen, alkyl, alkoxy, alkylthio, halogen, nitro, dialkylamino, aryl, aralkyl, hydroxyl or acyl; R 4 represents hydrogen or alkyl; X represents an aryl or hetero aryl; Y represents a single bond, oxygen, sulfur or N—R 5 , wherein R 5 is hydrogen, alkyl, aliphatic acyl or aromatic acyl; Z represents alkylene; and W represents alkyl, hydroxyl, alkoxy, alkylthio, aryl, aryloxy, arylthio, aralkyl, aralkyloxy, aralkylthio, aryloxyalkyl, hetero aryl, hetero aryloxy, hetero alkylthio, heterocyclic, amino, alkylamino, N-alkyl-N-arylamino, arylamino, aralkylamino or aralkyloxycarbonylamino. The compounds are used to treat diabetes mellitus, hyperlipemia, arteriosclerosis, obesity, impaired glucose tolerance, insulin-resistant non-IGT, fatty liver, diabetic complications, gestational diabetes mellitus, polycystic ovary syndrome, atherosclerosis, arthrosteitis, rheumatic arthritis, allergic diseases, asthma, cancer, autoimmune diseases, pancreatitis and cataracts.

  公式为1的羧酸类化合物：其中R1代表氢或烷基；R2代表亚烷基；R3代表氢、烷基、烷氧基、烷硫基、卤素、硝基、二烷基氨基、芳基、芳基烷基、羟基或酰基；R4代表氢或烷基；X代表芳基或杂芳基；Y代表单键、氧、硫或N-R5，其中R5为氢、烷基、脂肪族酰基或芳香族酰基；Z代表亚烷基；W代表烷基、羟基、烷氧基、烷硫基、芳基、芳氧基、芳硫基、芳基烷基、芳基烷氧基、芳基烷硫基、芳氧基烷基、杂芳基、杂芳氧基、杂烷硫基、杂环、氨基、烷基氨基、N-烷基-N-芳基氨基、芳基氨基、芳基烷基氨基或芳基烷氧羰基氨基。这些化合物用于治疗糖尿病、高脂血症、动脉硬化、肥胖症、糖耐量受损、胰岛素抵抗非IGT、脂肪肝、糖尿病并发症、妊娠期糖尿病、多囊卵巢综合症、动脉粥样硬化、关节炎、类风湿性关节炎、过敏性疾病、哮喘、癌症、自身免疫性疾病、胰腺炎和白内障。
• AMIDOCARBOXYLIC ACID DERIVATIVES
  申请人：Sankyo Company Limited

  公开号：EP1026149A1

  公开（公告）日：2000-08-09

  Amidocarboxylic acid derivatives of the formula: [wherein R1 represents a hydrogen atom, etc.; R2 represents an alkylene group; R3 represents a hydrogen atom, etc; R4 represents a hydrogen atom, etc., X represents a substituted or unsubstituted aryl group, etc.; Y represents an oxygen atom, etc.; Z represents an alkylene group, etc.; and W represents an alkyl group, etc.], pharmacologically acceptable salts thereof and pharmacologically acceptable esters thereof are useful as a therapeutic agent and/or preventive agent for diabetes mellitus, hyperlipemia, arteriosclerosis, hypertension, etc.

  式中的氨基甲酸衍生物： [其中 R1 代表氢原子等；R2 代表亚烷基等；R3 代表氢原子等；R4 代表氢原子等；X 代表取代或未取代的芳基等；Y 代表氧原子等；Z 代表亚烷基等；W 代表烷基等]及其药理学上可接受的盐和药理学上可接受的酯可用作糖尿病、高脂血症、动脉硬化、高血压等的治疗剂和/或预防剂。
• 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.
• US6528525B1
  申请人：——

  公开号：US6528525B1

  公开（公告）日：2003-03-04