5-甲基-2-硝基苯甲酸乙酯 | 54064-40-3

• 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: 5-甲基-2-硝基苯甲酸乙酯
• 英文名称: 5-methyl-2-nitrobenzoic acid ethyl ester
• 英文别名: ethyl 5-methyl-2-nitrophenylcarboxylate；ethyl 5-methyl-2-nitrobenzoate；6-Nitro-3-methyl-benzoesaeure-aethylester
• CAS: 54064-40-3
• 化学式: C₁₀H₁₁NO₄
• 分子量: 209.202
• InChiKey: UNTKSWGPXYYQGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  5-甲基-2-硝基苯甲酸乙酯 在 palladium on activated charcoal 三氟甲磺酸 、 氢气 、 硝酸 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 为溶剂， 25.0 ℃ 、413.69 kPa 条件下， 反应 22.5h， 生成 6-氨基-1H-吲哚-5-羧酸乙酯
  参考文献：
  名称：

  Concise Syntheses of the Novel 1H-Pyrrolo[3,2-g]quinazoline Ring System and its [2,3-f] Angular Isomer

  摘要：

  DOI：

  10.1021/jo951790b
• 作为产物：
  描述：

  乙醇 、 5-甲基-2-硝基苯甲酸 在 硫酸 作用下， 反应 48.0h， 以100%的产率得到5-甲基-2-硝基苯甲酸乙酯
  参考文献：
  名称：

  对称二酯官能化 Tröger 碱基类似物的合成

  摘要：

  通过在芳环上加入给电子基团和/或提高苯胺单元的溶解度，酯官能化的 Troger 碱类似物的产率得到显着提高。除了 2,8-二酯化合物外，1,7-、3,9- 和 4,10-二酯官能化的 Troger 碱类似物也是首次制备。

  DOI：

  10.1002/ejoc.201000086

文献信息

• [EN] NOVEL ANTI-INFLAMMATORY AGENTS<br/>[FR] NOUVEAUX AGENTS ANTI-INFLAMMATOIRES
  申请人：RESVERLOGIX CORP

  公开号：WO2010123975A1

  公开（公告）日：2010-10-28

  Disclosed are methods of regulating interleukin-6 (IL-6) and/or vascular cell adhesion molecule-1 (VCAM-1) and methods of treating and/or preventing cardiovascular and inflammatory diseases and related disease states, such as, for example, atherosclerosis, asthma, arthritis, cancer, multiple sclerosis, psoriasis, and inflammatory bowel diseases, and autoimmune disease(s) by administering a naturally occurring or synthetic quinazolone derivative. The invention provides novel synthetic quinazolone compounds, as well as pharmaceutical compositions comprising those compounds.

  揭示了调节白细胞介素-6（IL-6）和/或血管细胞粘附分子-1（VCAM-1）的方法，以及治疗和/或预防心血管和炎症性疾病及相关疾病状态的方法，例如动脉粥样硬化、哮喘、关节炎、癌症、多发性硬化、牛皮癣和炎症性肠病以及自身免疫疾病，通过给予天然存在或合成的喹唑啉衍生物。该发明提供了新颖的合成喹唑啉化合物，以及包含这些化合物的药物组合物。
• NOVEL ANTI-INFLAMMATORY AGENTS
  申请人：Hansen Henrik C.

  公开号：US20120059002A1

  公开（公告）日：2012-03-08

  Disclosed are methods of regulating interleukin-6 (IL-6) and/or vascular cell adhesion molecule-1 (VCAM-1) and methods of treating and/or preventing cardiovascular and inflammatory diseases and related disease states, such as, for example, atherosclerosis, asthma, arthritis, cancer, multiple sclerosis, psoriasis, and inflammatory bowel diseases, and autoimmune disease(s) by administering a naturally occurring or synthetic quinazolone derivative. The invention provides novel synthetic quinazolone compounds, as well as pharmaceutical compositions comprising those compounds.

  本发明涉及调节白细胞介素-6（IL-6）和/或血管细胞黏附分子-1（VCAM-1）的方法，以及治疗和/或预防心血管和炎症性疾病及相关疾病状态的方法，例如动脉粥样硬化、哮喘、关节炎、癌症、多发性硬化、牛皮癣和炎性肠病等自身免疫疾病，通过给予天然或合成的喹唑啉衍生物。该发明提供了新型合成喹唑啉化合物，以及包含这些化合物的药物组合物。
• Design, synthesis and biological characterization of a new class of osteogenic (1H)-quinolone derivatives
  作者：Fabrizio Manetti、Elena Petricci、Annalisa Gabrielli、Andrè Mann、Hélène Faure、Tatiana Gorojankina、Laurent Brasseur、Lucile Hoch、Martial Ruat、Maurizio Taddei

  DOI：10.1016/j.ejmech.2016.05.062

  日期：2016.10

  Smoothened (Smo) is the signal transducer of the Hedgehog (Hh) pathway and its stimulation is considered a potential powerful tool in regenerative medicine to treat severe tissue injuries. Starting from GSA-10, a recently reported Hh activator acting on Smo, we have designed and synthesized a new class of quinolone-based compounds. Modification and decoration of three different portions of the original scaffold led to compounds able to induce differentiation of multipotent mesenchymal cells into osteoblasts. The submicromolar activity of several of these new quinolones (0.4-0.9 mu M) is comparable to or better than that of SAG and purmorphamine, two reference Smo agonists. Structure-activity relationships allow identification of several molecular determinants important for the activity of these compounds. (C) 2016 Elsevier Masson SAS. All rights reserved.
• Synthesis and structure of nitrocyclohexenylcarboxylates
  作者：N. A. Anisimova、A. A. Kuzhaeva、G. A. Berkova、V. M. Berestovitskaya

  DOI：10.1134/s1070363211090180

  日期：2011.9

  The diene condensation of 3-nitro-and 3-bromo-3-nitroacrylates with 2,3-dimethyl-1,3-butadiene and isoprene obtained under the reaction condition from 3-methyl-3-thiolene-1,1-dioxide was investigated. The formed 6-nitro-3-cyclohexenylcarboxylates were subjected to the intramolecular transformation (dehydration and dehydrohalogenation) to give the corresponding nitrocyclohexadienyl-and arylcarboxylates. The structure of the obtained compounds was established from the IR, H-1 NMR spectra and independent synthesis. DOI: 10.1134/S1070363211090180
• US9757368B2
  申请人：——

  公开号：US9757368B2

  公开（公告）日：2017-09-12