ethyl 2-(o-nitrophenyl)-acetimidate hydrochloride

• 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 2-(o-nitrophenyl)-acetimidate hydrochloride
• 英文别名: ethyl 2-nitrobenzeneacetimidate hydrochloride；ethyl 2-(2-nitrophenyl)acetimidate hydrochloride；ethyl 2-(2-nitrophenyl)ethanimidate;hydrochloride
• 化学式: C₁₀H₁₂N₂O₃*ClH
• 分子量: 244.678
• InChiKey: QJKSKQPXIVRXRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.57
• 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：
  78.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 2-(o-nitrophenyl)-acetimidate hydrochloride 在 盐酸 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 2-(2-nitrobenzyl)-imidazole
  参考文献：
  名称：

  5-Diazacycloalkyl imidazo[1,2-c][1,3]benzodiazepines

  摘要：

  5-二氮环烷基咪唑并[1,2-c][1,3]苯二氮䓬类化合物，例如式中的化合物 ##STR1## 其中例如，R.sub.1、R.sub.2和R.sub.4为氢，R.sub.3为甲基，C.sub.n H.sub.2n为CH.sub.2 CH.sub.2，具有神经阻滞和/或抗组胺活性。描述了合成、制药组合物和利用这类化合物的治疗方法。

  公开号：

  US04460587A1
• 作为产物：
  描述：

  邻硝基苯乙腈 以 乙醇 为溶剂， 生成 ethyl 2-(o-nitrophenyl)-acetimidate hydrochloride
  参考文献：
  名称：

  Imidazo[1,2-c][1,3]benzodiazepines

  摘要：

  5-二氮杂环戊基咪唑[1,2-c][1,3]苯二氮杂环己烷，例如公式##STR1##中的化合物，其中例如，R.sub.1、R.sub.2和R.sub.4为氢，R.sub.3为甲基，C.sub.n H.sub.2n为CH.sub.2 CH.sub.2，具有神经阻滞和/或抗组胺作用。描述了利用这类化合物的合成、药物组成和治疗方法。

  公开号：

  US04459232A1

文献信息

• Heterocyclic compounds
  申请人：Yamada Tatsuhiro

  公开号：US20050250796A1

  公开（公告）日：2005-11-10

  The inventive subject matter relates to compounds, pharmaceutical compositions, and kits containing a heterocyclic compound represented by the formula (I) wherein R is an alkyl group optionally having substituent(s) etc., X is an amino group optionally having substituent(s), Y 1 and Y 2 are nitrogen atoms etc., an isomer or solvate thereof or a pharmaceutically acceptable salt thereof as an active ingredient.

  这项创新主题涉及包含由式（I）表示的杂环化合物的化合物、药物组合物和试剂盒，其中R是一个烷基基团，可选择地具有取代基等，X是一个氨基基团，可选择地具有取代基等，Y1和Y2是氮原子等，其异构体或溶剂化合物或其药用可接受盐作为活性成分。
• Diverting Reactive Intermediates Toward Unusual Chemistry: Unexpected Anthranil Products from Davis–Beirut Reaction
  作者：Jie S. Zhu、Jung-Ho Son、Andrew P. Teuthorn、Makhluf J. Haddadin、Mark J. Kurth、Dean J. Tantillo

  DOI：10.1021/acs.joc.7b01521

  日期：2017.10.20

  Davis–Beirut reaction is described in which an atypical heterocyclic framework (the anthranil or benzo[c]isoxazole framework) is formed as the result of diversion of a key reactive intermediate away from its expected reactivity—a potentially general approach to reaction design and development. Experimental and computational support for the proposed mechanism and origins of altered reactivity are described

  描述了戴维斯-贝鲁特反应的一个新变化形式，发现其中一个非典型的杂环骨架（蒽或苯并[ c ]异恶唑骨架）是由于关键的反应性中间体从其预期的反应性转移而来的结果而形成的-反应设计和开发的潜在通用方法。描述了对所提出的机制和反应性改变的起源的实验和计算支持。
• Diazacycloalkyl-1,2,4-triazolo[2,3-c][1,3]benzodiazepines useful as
  申请人：Ciba-Geigy Corporation

  公开号：US04595535A1

  公开（公告）日：1986-06-17

  Described are 5-diazacycloalkyltriazolo[2,3-c][1,3]benzodiazepines, for example compounds of the formula ##STR1## wherein R.sub.1 represents hydrogen, halogen, trifluoromethyl, lower alkylthio, lower alkoxy or lower alkyl; R.sub.2 represents hydrogen, lower alkyl or hydroxy-C.sub.2 -C.sub.7 alkyl wherein the hydroxy group is separated from the nitrogen atom by at least 2 carbon atoms; R.sub.3 represents hydrogen, lower alkyl, lower alkoxy, lower alkylthio, halogen or trifluoromethyl; and C.sub.n H.sub.2n represents ethylene. The synthesis, pharmaceutical compositions and methods of use as neuroleptic and/or antihistaminic agents are given.

  本文描述了5-二氮杂环己基三唑并[2,3-c][1,3]苯二氮平类化合物，例如式中的化合物：##STR1## 其中R.sub.1代表氢、卤素、三氟甲基、较低的烷基硫、较低的烷氧基或较低的烷基；R.sub.2代表氢、较低的烷基或羟基-C.sub.2-C.sub.7烷基，其中羟基与氮原子至少相隔2个碳原子；R.sub.3代表氢、较低的烷基、较低的烷氧基、较低的烷基硫、卤素或三氟甲基；C.sub.n H.sub.2n代表乙烯基。给出了制备方法、制药组合物和作为神经精神药和/或抗组胺药使用的方法。
• 5-Diazacycloalkylimidazo[1,2-c][1,3]benzodiazepines
  申请人：Ciba-Geigy Corporation

  公开号：US04460508A1

  公开（公告）日：1984-07-17

  5-Diazacycloalkylimidazo[1,2-c][1,3]benzodiazepines, for example compounds of the formula ##STR1## in which e.g., R.sub.1, R.sub.2 and R.sub.4 are hydrogen, R.sub.3 is methyl and C.sub.n H.sub.2n is CH.sub.2 CH.sub.2, have neurcleptic and/or antihistaminic activity. The synthesis, pharmaceutical compositions and methods of treatment utilizing such compounds are described.

  5-二氮杂环戊基咪唑[1,2-c][1,3]苯并二氮平类化合物，例如式子##STR1##中，例如，R.sub.1，R.sub.2和R.sub.4为氢，R.sub.3为甲基，C.sub.n H.sub.2n为CH.sub.2 CH.sub.2，具有神经元抑制和/或抗组胺活性。描述了制备这种化合物的合成方法、制药组合物和治疗方法。
• Hydantoins, triazolones, and imidazolones as selective non-hydroxamate inhibitors of tumor necrosis factor-α converting enzyme (TACE)
  作者：James E. Sheppeck、John L. Gilmore、Andrew Tebben、Chu-Biao Xue、Rui-Qin Liu、Carl P. Decicco、James J.-W. Duan

  DOI：10.1016/j.bmcl.2007.02.076

  日期：2007.5

  We have discovered selective and potent inhibitors of TACE that replace the common hydroxamate zinc binding group with a hydantoin, triazolone, and imidazolone heterocycle. These novel heterocyclic inhibitors of a zinc metalloprotease were designed using a pharmacophore model that we previously described while developing hydantoin and pyrimidinetrione (barbiturate) inhibitors of TACE. The potency and binding orientation of these inhibitors is discussed and they are modeled into the X-ray crystal structure of TACE and compared to hydroxamate and earlier hydantoin TACE inhibitors which share the same 4-[(2-methyl-4-quinolinyl)methoxy]benzoyl Pl' group. (c) 2007 Elsevier Ltd. All rights reserved.