ethyl 3',4'-dimethoxybiphenyl-4-carboxylate | 281233-39-4

• 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: ethyl 3',4'-dimethoxybiphenyl-4-carboxylate
• 英文别名: Ethyl 4-(3,4-Dimethoxyphenyl)benzoate；[1,1'-Biphenyl]-4-carboxylic acid, 3',4'-dimethoxy-, ethyl ester
• CAS: 281233-39-4
• 化学式: C₁₇H₁₈O₄
• 分子量: 286.328
• InChiKey: BMHLYVICYWOZQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 3',4'-dimethoxybiphenyl-4-carboxylate 在 吡啶 、 4-二甲氨基吡啶 、 sodium hydroxide 、 草酰氯 、 硫化氢 、 ammonium acetate 、 三乙胺 、 N,N-二甲基甲酰胺 、 碘甲烷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.5h， 生成
  参考文献：
  名称：

  Identification and Initial Structure−Activity Relationships of a Novel Class of Nonpeptide Inhibitors of Blood Coagulation Factor Xa

  摘要：

  The discovery and some of the basic structure-activity relationships of a series of novel nonpeptide inhibitors of blood coagulation Factor Xa is described. These inhibitors are functionalized p-alanines, exemplified by 2a. Docking experiments placing 2a in the active site of Factor Xa implied that the Most expeditious route to enhancing in vitro potency was to modify the group occupying the S3 site of the enzyme. Increasing the hydrophobic contacts between the inhibitor and the enzyme in this region led to 8, which has served as the prototype for this series. In addition, an enantioselective synthesis of these substituted p-alanines was also developed.

  DOI：

  10.1021/jm970482y
• 作为产物：
  描述：

  4-溴黎芦醚 、 对碘苯甲酸乙酯 在 bis-triphenylphosphine-palladium(II) chloride 、 正丁基锂 、 二异丁基氢化铝 、 zinc(II) chloride 作用下， 生成 ethyl 3',4'-dimethoxybiphenyl-4-carboxylate
  参考文献：
  名称：

  Identification and Initial Structure−Activity Relationships of a Novel Class of Nonpeptide Inhibitors of Blood Coagulation Factor Xa

  摘要：

  The discovery and some of the basic structure-activity relationships of a series of novel nonpeptide inhibitors of blood coagulation Factor Xa is described. These inhibitors are functionalized p-alanines, exemplified by 2a. Docking experiments placing 2a in the active site of Factor Xa implied that the Most expeditious route to enhancing in vitro potency was to modify the group occupying the S3 site of the enzyme. Increasing the hydrophobic contacts between the inhibitor and the enzyme in this region led to 8, which has served as the prototype for this series. In addition, an enantioselective synthesis of these substituted p-alanines was also developed.

  DOI：

  10.1021/jm970482y

文献信息

• Dual gold photoredox C(sp²)–C(sp²) cross couplings – development and mechanistic studies
  作者：Vincent Gauchot、Ai-Lan Lee

  DOI：10.1039/c6cc05078f

  日期：——

  A dual visible light photoredox and gold-catalysed C(sp2)-C(sp2) cross coupling is described. The success of this mild, oxidant- and base-free cross coupling is highly dependent on the amount of water...

  描述了双重可见光光氧化还原和金催化的C（sp2）-C（sp2）交叉偶联。这种温和，无氧化剂和无碱的交叉偶联的成功高度依赖于水的量...
• Substituted (aminoiminomethyl or aminomethyl) benzoheteroaryl compounds
  申请人：Aventis Pharmaceuticals Inc.

  公开号：US06541505B1

  公开（公告）日：2003-04-01

  This invention is directed to an (aminoiminomethyl or aminomethyl)benzoheteroaryl compound of formula I which is useful for inhibiting the activity of Factor Xa by combining said compound with a composition containing Factor Xa. The present invention is also directed to compositions containing compounds of the formula I, methods for their preparation, their use, such as in inhibiting the formation of thrombin or for treating a patient suffering from, or subject to, a disease state associated with a physiologically detrimental excess amount of thrombin.

  这项发明涉及一种化合物，其化学式为I，该化合物是(aminoiminomethyl或aminomethyl)benzoheteroaryl化合物，可通过将该化合物与含有凝血因子Xa的组合物结合来抑制凝血因子Xa的活性。本发明还涉及含有化合物I的组合物、其制备方法以及它们的用途，如用于抑制凝血酶的形成或用于治疗患有与生理上有害的凝血酶过量相关的疾病状态的患者。
• Exploring and Expanding the Structural Diversity of Self-Assembling Dendrons through Combinations of AB, Constitutional Isomeric AB2, and AB3 Biphenyl-4-Methyl Ether Building Blocks
  作者：Virgil Percec、Marian N. Holerca、Sami Nummelin、John J. Morrison、Martin Glodde、Jan Smidrkal、Mihai Peterca、Brad M. Rosen、Satoshi Uchida、Venkatachalapathy S. K. Balagurusamy、Monika J. Sienkowska、Paul A. Heiney

  DOI：10.1002/chem.200600178

  日期：2006.8.16

  based amphiphilic dendrons. These dendrons self-assemble into supramolecular dendrimers that self-organize into periodic assemblies. Structural and retrostructural analysis of their assemblies demonstrated that these dendrons self-assemble into hollow and non-hollow supramolecular dendrimers exhibiting dimensions of up to twice those reported for architecturally related dendrons based on benzyl ether

  合成树枝状结构单元3'，4'-二羟基联苯-4-羧酸甲酯，3'，5'-二羟基联苯-4-羧酸甲酯和3'，4'，5'-三羟基联苯甲基的通用，有效且廉价的方法详述了-4-羧酸盐。在所有合成中，主要步骤涉及廉价的Ni（II）催化的Suzuki交叉偶联反应。这三个结构单元与4'-羟基联苯-4-甲酸甲酯一起用于迭代迭代策略，合成了七个文库，这些文库最多包含3代，3'，4'-，3'，5'-和3'代，基于4'，5'-取代的联苯-4-甲基醚的两亲树突。这些树突自组装成超分子树状大分子，其自组织成周期性组装。其组装体的结构和逆向结构分析表明，这些树枝状分子自组装为空心和非空心的超分子树枝状聚合物，其尺寸最多是报道的基于苄基醚重复单元的与建筑相关的树枝状聚合物的两倍。这些新的树枝状结构扩展了结构多样性，并证明了基于两亲性芳基甲基醚的自组装树枝状结构概念的普遍性。
• SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL)BENZOHETEROARYL COMPOUNDS AS FACTOR XA INHIBITORS
  申请人：Aventis Pharmaceuticals Products Inc.

  公开号：EP1140901A2

  公开（公告）日：2001-10-10
• US6541505B1
  申请人：——

  公开号：US6541505B1

  公开（公告）日：2003-04-01