4-methoxy-3-(methoxycarbonyl)benzoic acid | 28045-71-8

• 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-methoxy-3-(methoxycarbonyl)benzoic acid
• 英文别名: 4-methoxy-3-methoxycarbonylbenzoic acid
• CAS: 28045-71-8
• 化学式: C₁₀H₁₀O₅
• 分子量: 210.186
• InChiKey: JIWBFQWPLSWTBT-UHFFFAOYSA-N

物化性质

• 沸点：
  369.1±27.0 °C(Predicted)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-methoxy-3-(methoxycarbonyl)benzoic acid 在 草酰氯 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 1.0h， 生成 4-methoxy-4-methoxycarbonylbenzoyl chloride
  参考文献：
  名称：

  Hydrogen-Bonding-Mediated Anthranilamide Homoduplexes. Increasing Stability through Preorganization and Iterative Arrangement of a Simple Amide Binding Site

  摘要：

  This paper describes the assembly of two new series of self-complementary duplexes by making use of amide units, the simplest assembling units of hydrogen bonding, as binding sites. All the new monomers possess a rigidified anthranilamide skeleton, which is stabilized by intramolecular hydrogen bonding. Amide units are iteratively introduced to one side of the preorganized skeletons to facilitate the formation of intermolecular hydrogen bonding. Compounds 2 and 3 bear two and three CONH2 units, respectively, while 4, 6, and 7 are incorporated with two, three, and four AcNH units, respectively. For comparison, compound 5, which is similar to 4 but contains one AcNH and one CF3CONH unit, is also prepared. X-ray diffraction analysis of 2, 4, and 5 revealed homodimeric motifs in the solid state which are stabilized by two or more intermolecular hydrogen bonds. H-1 NMR investigations in CDCl3 indicated that all the compounds form hydrogen-bonded homoduplexes. Duplexes 3(.)3, 6(.)6, and 7(.)7 are highly stable in CDCl3, with a lower K-assoc limit of 2.3 x 10(5) M-1. The K-assoc values of the three duplexes in more polar CDCl3/CD3CN (9:1, v/v) were determined with the H-1 NMR dilution method. The result opens the way for the development of new polymeric duplexes of well-ordered structures.

  DOI：

  10.1021/ja064218i
• 作为产物：
  描述：

  5-甲酰基-2-甲氧基苯甲酸甲酯 在 potassium permanganate 作用下， 以 丙酮 为溶剂， 反应 3.0h， 以92%的产率得到4-methoxy-3-(methoxycarbonyl)benzoic acid
  参考文献：
  名称：

  酰胺类化合物、包含其的药物组合物、其制备方法及其用途

  摘要：

  #imgabs0#本发明涉及式(I)的酰胺类化合物、包含其的药物组合物、其制备方法及其用途，具体地，其可用于预防或治疗维A酸受体相关孤儿核受体γ(RORγ)介导的疾病或病症。

  公开号：

  CN110724075B
• 作为试剂：
  描述：

  硫酸 、 4-甲氧基间苯二甲酸 、 、 甲醇 在 4-methoxy-3-(methoxycarbonyl)benzoic acid 、 碳酸氢钠 、 盐酸 、 monoester 、 水 作用下， 反应 1.0h， 以yielding 28.1 g (52.5%) of white solid的产率得到
  参考文献：
  名称：

  Compound for the treatment of atherosclerotic-thrombotic pathological conditions

  摘要：

  4-甲氧基-N1-(4-反式-硝基氧化环己基)-N3-(3-吡啶甲基)-1,3-苯二甲酰胺及其与药学上可接受的有机和无机酸形成的酸加盐，以及含有该化合物的制药组合物，用于治疗涉及动脉粥样硬化-血栓形成病理条件和其他在说明中显示的病理条件的血管疾病。

  公开号：

  US06525078B1

文献信息

• BRIDGED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20190127358A1

  公开（公告）日：2019-05-02

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds modulate the activity of farnesoid X receptor (FXR), for example, as agonists. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with FXR dysregulation, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了式（I）的化合物： 或其立体异构体、互变异构体或药学上可接受的盐或溶剂，其中所有变量如本文所定义。这些化合物调节法尼索尔X受体（FXR）的活性，例如作为激动剂。本发明还涉及包括这些化合物的药物组合物以及利用这些化合物和药物组合物治疗与FXR失调相关的疾病、紊乱或病况的方法，例如病理性纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• 4-methoxy-isophthalic acid derivative having a pharmacological activity
  申请人：Societa Italo-Brittanica L. Manetti-H. Roberts & Co.

  公开号：US04698354A1

  公开（公告）日：1987-10-06

  3-carbamoyl-(3'-picolyl)-4-methoxy-1-benzamide of formula ##STR1## is a pharmaceutical agent for the prevention and treatment of thromboelmbolic disorders due to increased blood platelet aggregation.

  化学式为##STR1##的3-氨基甲酰基-(3'-吡考醯基)-4-甲氧基-1-苯甲酰胺是一种药物，用于预防和治疗由于血小板聚集增加而引起的血栓栓塞性疾病。
• CHROMAN DERIVATIVES AS TRPM8 INHIBITORS
  申请人：AMGEN INC.

  公开号：US20150031668A1

  公开（公告）日：2015-01-29

  Chroman compounds and derivatives of Formula I are useful inhibitors of TRPM8. Such compounds are useful in treating a number of TRPM8 mediated disorders and conditions and may be used to prepare medicaments and pharmaceutical compositions useful for treating such disorders and conditions. Examples of such disorders include, but are not limited to, migraines and neuropathic pain. Compounds of Formula I have the following structure: where the definitions of the variables are provided herein.

  公式I的铬化合物和衍生物是TRPM8的有用抑制剂。这些化合物可用于治疗许多TRPM8介导的疾病和情况，并可用于制备用于治疗这些疾病和情况的药物和制剂。这些疾病的例子包括但不限于偏头痛和神经病性疼痛。公式I的化合物具有以下结构：其中变量的定义在此提供。
• Copper‐Catalyzed Carboxylation of Aryl Thianthrenium Salts with CO ₂
  作者：Shibiao Tang、Xiaobo Zhao、Lidong Yang、Bin Li、Baiquan Wang

  DOI：10.1002/anie.202212975

  日期：2022.11.21

  An efficient copper-catalyzed carboxylation of aryl thianthrenium salts with carbon dioxide at room temperature has been developed. In combination with C−H thianthrenation, this work provides an efficient site-selective C−H carboxylation method, which may be used in the late-stage carboxylation modification of drug molecules.

  已开发出一种在室温下用二氧化碳有效铜催化的芳基噻蒽盐的羧化反应。结合C-H噻蒽化，该工作提供了一种高效的位点选择性C-H羧化方法，可用于药物分子的后期羧化修饰。
• Bridged bicyclic compounds as farnesoid X receptor modulators
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10730863B2

  公开（公告）日：2020-08-04

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds modulate the activity of farnesoid X receptor (FXR), for example, as agonists. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with FXR dysregulation, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了式 (I) 的化合物： 或其立体异构体、同系物或药学上可接受的盐或溶液，其中所有变量均如本文所定义。这些化合物可调节法尼类固醇 X 受体（FXR）的活性，例如作为激动剂。本发明还涉及包含这些化合物的药物组合物，以及通过使用这些化合物和药物组合物治疗与 FXR 失调相关的疾病、紊乱或病症的方法，如病理性纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。