3-甲氧基-2-硝基苯乙酸 | 20876-31-7

• 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-甲氧基-2-硝基苯乙酸
• 英文名称: (3-Methoxy-2-nitro-phenyl)-essigsaeure
• 英文别名: 2-(3-Methoxy-2-nitrophenyl)acetic acid
• CAS: 20876-31-7
• 化学式: C₉H₉NO₅
• 分子量: 211.174
• InChiKey: DWCSLSQNQCMBLA-UHFFFAOYSA-N

物化性质

• 熔点：
  137-138℃
• 沸点：
  394.3±27.0 °C(Predicted)
• 密度：
  1.382±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  92.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  3-甲氧基-2-硝基苯乙酸 在 palladium on activated charcoal 盐酸 、 sodium hydroxide 、 copper(l) iodide 、 氢气 、 potassium iodide 、 copper(ll) bromide 、 sodium t-butanolate 、 sodium nitrite 作用下， 以 甲醇 、 乙醚 、 氯仿 、 水 、 乙酸乙酯 、 甲苯 为溶剂， 反应 30.0h， 生成 11-bromo-4-methoxydibenzo[b,f]thiepin-10(11H)-one
  参考文献：
  名称：

  Zhang, Qiang; Peng, Youyi; Welsh, William J., Heterocycles, 2007, vol. 71, # 2, p. 389 - 398

  摘要：

  DOI：
• 作为产物：
  描述：

  3-甲氧基-2-硝基苯甲酰氯 在 1,4-二氧六环 、 sodium carbonate 、 silver(l) oxide 作用下， 生成 3-甲氧基-2-硝基苯乙酸
  参考文献：
  名称：

  内酯。第二部分 水胶蛋白的结构

  摘要：

  DOI：

  10.1039/jr9550002871

文献信息

• [EN] TARGETING DIAZO PRODRUGS FOR THE TREATMENT OF GASTROINTESTINAL DISEASES<br/>[FR] CIBLAGE DE PROMÉDICAMENTS DIAZO POUR LE TRAITEMENT DE MALADIES GASTRO-INTESTINALES
  申请人：TRINITY COLLEGE DUBLIN

  公开号：WO2009003970A1

  公开（公告）日：2009-01-08

  Provided herein are compounds, compositions and methods for decreasing NFkB DNA-binding activity in a patient comprising administering of a therapeutically effective amount of a compound or composition of the application to the patient to reduce, alleviate or treat various gastrointestinal diseases, such as inflammatory bowel disease (IBD).

  本文提供了一种减少患者NFkB DNA结合活性的化合物、组合物和方法，包括向患者施用本申请的化合物或组合物的治疗有效量，以减少、缓解或治疗各种胃肠疾病，如炎症性肠病（IBD）。
• Substituted oxindole—I
  作者：A.H. Beckett、R.W. Daisley、J. Walker

  DOI：10.1016/s0040-4020(01)96342-2

  日期：1968.1

  A series of oxindole derivatives substituted in the aromatic ring and their N-Me homologues has been prepared. The effects of position and nature of substituents on the IR, NMR and UV spectra have been investigated. Evidence is presented which indicates the presence of an intermolecular hydrogen bond in solutions of oxindole and certain N-unsubstituted derivatives. A relationship between Hammett's

  制备了一系列被芳环取代的羟吲哚衍生物及其N-Me同系物。研究了取代基的位置和性质对IR，NMR和UV光谱的影响。提出的证据表明在羟吲哚和某些N-未取代的衍生物的溶液中存在分子间氢键。报道了取代基的哈米特的σ常数与这些羟吲哚的羰基频率之间的关系。
• Targeting Prodrugs for the Treatment of Gastrointestinal Diseases
  申请人：Gilmer John Francis

  公开号：US20090082314A1

  公开（公告）日：2009-03-26

  Provided herein are compounds, compositions and methods for decreasing NFκB DNA-binding activity in a patient comprising administering of a therapeutically effective amount of a compound or composition of the application to the patient to reduce, alleviate or treat various gastrointestinal diseases, such as inflammatory bowel disease (IBD).

  本文提供了一种降低患者NFκB DNA结合活性的化合物、组合物和方法，包括将本申请的化合物或组合物以治疗有效量的方式给予患者，以减轻、缓解或治疗各种胃肠道疾病，如炎症性肠病（IBD）。
• Synthesis, structure–activity relationship and crystallographic studies of 3-substituted indolin-2-one RET inhibitors
  作者：Luca Mologni、Roberta Rostagno、Stefania Brussolo、Phillip P. Knowles、Svend Kjaer、Judith Murray-Rust、Enrico Rosso、Alfonso Zambon、Leonardo Scapozza、Neil Q. McDonald、Vittorio Lucchini、Carlo Gambacorti-Passerini

  DOI：10.1016/j.bmc.2010.01.011

  日期：2010.2

  The synthesis, structure-activity relationships (SAR) and structural data of a series of indolin-2-one inhibitors of RET tyrosine kinase are described. These compounds were designed to explore the available space around the indolinone scaffold within RET active site. Several substitutions at different positions were tested and biochemical data were used to draw a molecular model of steric and electrostatic interactions, which can be applied to design more potent and selective RET inhibitors. The crystal structures of RET kinase domain in complex with three inhibitors were solved. All three compounds bound in the ATP pocket and formed two hydrogen bonds with the kinase hinge region. Crystallographic analysis confirmed predictions from molecular modelling and helped re. ne SAR results. These data provide important information for the development of indolinone inhibitors for the treatment of RET-driven cancers. (C) 2010 Elsevier Ltd. All rights reserved.
• Blaikie; Perkin, Journal of the Chemical Society, 1924, vol. 125, p. 313
  作者：Blaikie、Perkin

  DOI：——

  日期：——