2-甲氧基-4-硝基苯甲酸乙酯 | 476615-18-6

• 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: 2-甲氧基-4-硝基苯甲酸乙酯
• 英文名称: ethyl 2-methoxy-4-nitrobenzoate
• 英文别名: 2-methoxy-4-nitro-benzoic acid ethyl ester；2-Methoxy-4-nitro-benzoesaeure-aethylester
• CAS: 476615-18-6
• 化学式: C₁₀H₁₁NO₅
• 分子量: 225.201
• InChiKey: CHTSRBLYVZWEQJ-UHFFFAOYSA-N

物化性质

• 熔点：
  42.5-43 °C(Solv: water (7732-18-5); ethanol (64-17-5))
• 沸点：
  361.7±27.0 °C(Predicted)
• 密度：
  1.253±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  81.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-甲氧基-4-硝基苯甲酸乙酯 在 钯 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、13.51 MPa 条件下， 反应 3.0h， 生成 4-氨基-2-甲氧基苯甲酸乙酯
  参考文献：
  名称：

  Drug evolution: drug design at hot spots

  摘要：

  本文揭示了一种设计和生成化合物的新方法，这些化合物具有成为药物、药物候选物或生物活性化合物的概率增加，特别是具有治疗效用。该方法包括识别一组生物活性化合物，最好是具有不同治疗用途或生物活性，并建立在共同的基础上。在这组化合物中，识别修改基础结构的侧链，并使用“杂交”、“单一替换”或“纳入常用侧链”的建议方法生成第二组化合物。如果第二组化合物建立在相同的基础结构上，包含异常数量的药物，最好是具有不同治疗用途或生物活性，它们构成一个“热点”。然后通过组合化学的方法生成一个专注的组合式库，其中包括“热点”的化合物，并对该库中的化合物进行各种治疗用途或生物活性的筛选。该方法生成的药物、药物候选物或生物活性化合物具有高概率，无需任何先前的生物靶标知识。

  公开号：

  US20060110743A1
• 作为产物：
  描述：

  2-羟基-4-硝基苯甲酸乙酯 、 苯磺酸甲酯 在 potassium carbonate 、 xylene 作用下， 生成 2-甲氧基-4-硝基苯甲酸乙酯
  参考文献：
  名称：

  Derivatives of 4-Amino-2-hydroxybenzoic Acid. II

  摘要：

  DOI：

  10.1021/ja01123a005

文献信息

• Drug evolution: drug design at hot spots
  申请人：Konishi Yasuo

  公开号：US20060110743A1

  公开（公告）日：2006-05-25

  A new method of designing and generating compounds having an increased probability of being drugs, drug candidates, or biologically active compounds, in particular having a therapeutic utility, is disclosed. The method consists of identifying a group of bioactive compounds, preferably of diverse therapeutic uses or biological activities and built on a common building block. In this group of compounds, side chains modifying the building block are identified and used to generate a second set of compounds according to the proposed methods of hybridization”, “single substitution” or “incorporation of frequently used side chains”. If the compounds in the second set built on the same building block contain an unusually large number of drugs, preferably with diverse therapeutic uses or biological activities, they constitute a “hot spot”. A focused combinatorial library of the “hot spot” is then generated, preferably by methods of combinatorial chemistry, and compounds of this library are screened for a variety of therapeutic uses or biological activities. The method generates drugs, drug candidates, or biologically active compounds with a high probability, without requiring any prior knowledge of biological targets.

  本文揭示了一种设计和生成化合物的新方法，这些化合物具有成为药物、药物候选物或生物活性化合物的概率增加，特别是具有治疗效用。该方法包括识别一组生物活性化合物，最好是具有不同治疗用途或生物活性，并建立在共同的基础上。在这组化合物中，识别修改基础结构的侧链，并使用“杂交”、“单一替换”或“纳入常用侧链”的建议方法生成第二组化合物。如果第二组化合物建立在相同的基础结构上，包含异常数量的药物，最好是具有不同治疗用途或生物活性，它们构成一个“热点”。然后通过组合化学的方法生成一个专注的组合式库，其中包括“热点”的化合物，并对该库中的化合物进行各种治疗用途或生物活性的筛选。该方法生成的药物、药物候选物或生物活性化合物具有高概率，无需任何先前的生物靶标知识。
• Über Abkömmlinge der p-Amino-salicylsaure
  作者：Walter Hückel、Kurt Janecka

  DOI：10.1002/ardp.19512840519

  日期：——
• [EN] DRUG EVOLUTION: DRUG DESIGN AT HOT SPOTS<br/>[FR] EVOLUTION DES MEDICAMENTS : CONCEPTION RATIONNELLE DES MEDICAMENTS AUX = POINTS CHAUDS >/=
  申请人：CA NAT RESEARCH COUNCIL

  公开号：WO2002095393A2

  公开（公告）日：2002-11-28

  A new method of designing and generating compounds having an increased probability of being drugs, drug candidates, or biologically active compounds, in particular having a therapeutic utility, is disclosed. The method consists of identifying a group of bioactive compounds, preferably of diverse therapeutic uses or biological activities and built on a common building block. In this group of compounds, side chains modifying the building block are identified and used to generate a second set of compounds according to the proposed methods of 'hybridization', 'single substitution' or 'incorporation of frequently used side chains'. If the compounds in the second set built on the same building block contain an unusually large number of drugs, preferably with diverse therapeutic uses or biological activities, they constitute a 'hot spot'. A focused combinatorial library of the 'hot spot' is then generated, preferably by methods of combinatorial chemistry, and compounds of this library are screened for a variety of therapeutic uses or biological activities. The method generates drugs, drug candidates, or biologically active compounds with a high probability, without requiring any prior knowledge of biological targets.
• Derivatives of 4-Amino-2-hydroxybenzoic Acid. II
  作者：R. O. Clinton、U. J. Salvador、S. C. Laskowski、Mary Wilson

  DOI：10.1021/ja01123a005

  日期：1952.2
• Drug Evolution Concept in Drug Design:  1. Hybridization Method
  作者：Carmen Lazar、Alicja Kluczyk、Taira Kiyota、Yasuo Konishi

  DOI：10.1021/jm049637+

  日期：2004.12.1

  A novel concept, "drug evolution", is proposed to develop chemical libraries that have a high probability of finding drugs or drug candidates. It converts biological evolution into chemical evolution. In this paper, we present "hybridization" drug evolution, which is the equivalent of sexual recombination of parental genomes in biological evolution. The hybridization essentially shuffles the building blocks of the parent drugs and ought to drug(s); no drug evolution can otherwise occur. We hybridized two drugs, benzocaine and metoclopramide and generated 16 molecules that include the parent drugs, four known drugs, and two molecules whose therapeutic activities are reported. The unusually high number of drugs and drug candidates in the library encourages high expectations of finding new drug(s) or drug candidate(s) within the remaining eight compounds. Interestingly, the therapeutic applications of the eight drugs or drug candidates in the library are fairly diverse as 38 therapeutic applications and 25 molecular targets are counted. Therefore, the library fits as a general chemical library for unspecified therapeutic activities. The hybridization of other two drugs, aspirin and cresotamide, is also described to demonstrate the generality of the method.