1-硝基-4-(2-丙炔-1-基)苯 | 944896-91-7

• 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: 1-硝基-4-(2-丙炔-1-基)苯
• 中文别名: 2-羟基-4-磷羧基丁酸
• 英文名称: 1-Nitro-4-(prop-2-YN-1-YL)benzene
• 英文别名: 1-nitro-4-prop-2-ynylbenzene
• CAS: 944896-91-7
• 化学式: C₉H₇NO₂
• mdl: MFCD10698143
• 分子量: 161.16
• InChiKey: QEXATVFEDHQPKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-硝基-4-(2-丙炔-1-基)苯 、 溴乙酸乙酯 在 copper(II) sulfate sodium azide 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 12.0h， 以80%的产率得到ethyl 2-(4-(4-nitrophenyl)-1H-1,2,3-triazol-1-yl)acetate
  参考文献：
  名称：

  由末端乙炔和原位生成的叠氮化物一锅合成1,4-二取代的1,2,3-三唑

  摘要：

  通过在原位生成的叠氮化物和末端乙炔之间进行高产率的铜（I）催化的1,3-偶极环加成反应获得1,4-二取代的1,2,3-三唑。这一一锅，两步程序可以耐受大多数官能团，并避免了与潜在毒性和爆炸性有机叠氮化物的分离有关的问题。

  DOI：

  10.1016/j.tetlet.2007.01.130

文献信息

• [EN] COMPOUNDS AND METHODS FOR SELECTIVE IMAGING AND/OR ABLATION<br/>[FR] COMPOSÉS ET PROCÉDÉS POUR L'IMAGERIE ET/OU L'ABLATION SÉLECTIVES
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2014007650A1

  公开（公告）日：2014-01-09

  The invention relates generally to compounds and methods for imaging and/or selective ablation of nitroreductase-expressing cells and/or biological agents. More particularly, although not exclusively, the invention provides compounds that are selectively metabolised by bacterial nitroreductases and are substantially insensitive to metabolism under oxic or hypoxic conditions by human nitroreductase enzymes.

  本发明涉及一般化合物和方法，用于成像和/或选择性消融硝基还原酶表达细胞和/或生物制剂。更具体地，尽管不是唯一的，本发明提供了一些选择性被细菌硝基还原酶代谢并且在氧化或缺氧条件下对人体硝基还原酶酶不敏感的化合物。
• Compounds And Methods For Selective Imaging And/Or Ablation
  申请人：Auckland Uniservices Limited

  公开号：US20150010474A1

  公开（公告）日：2015-01-08

  The invention relates generally to compounds and methods for imaging and/or selective ablation of nitroreductase-expressing cells and/or biological agents. More particularly, although not exclusively, the invention provides compounds that are selectively metabolised by bacterial nitroreductases and are substantially insensitive to metabolism under oxic or hypoxic conditions by human nitroreductase enzymes.

  本发明涉及化合物和方法，用于成像和/或选择性消融硝基还原酶表达的细胞和/或生物制剂。更具体地说，虽然不仅限于此，本发明提供的化合物被细菌硝基还原酶选择性代谢，且在人类硝基还原酶酶下氧化或缺氧条件下代谢相对不敏感。
• Enzyme catalyzed therapeutic agents
  申请人：Newbiotics Inc.

  公开号：EP1167972A2

  公开（公告）日：2002-01-02

  This invention provides a method for identifying potential therapeutic agents by contacting a target cell with a candidate therapeutic agent which is a selective substrate for an endogenous, intracellular enzyme in the cell which is enhanced in its expression as a result of selection by biologic or chemotherapy. This invention also provides methods and examples of molecules for selectively killing a pathological cell by contacting the cell with a prodrug that is a selective substrate for an endogenous, intracellular enzyme. The prodrug is subsequently converted to a cellular toxin. Further provided by this invention is a method for treating a pathology characterized by pathological, hyperproliferative cells in a subject by administering to the subject a prodrug that is a selective substrate for an endogenous, overexpressed, intracellular enzyme, and converted by the enzyme to a cellular toxin in the hyperproliferative cell.

  本发明提供了一种用于鉴定潜在治疗剂的方法，方法是将候选治疗剂与靶细胞接触，候选治疗剂是细胞中内源性细胞内酶的选择性底物，这种细胞内酶由于生物或化疗的选择而表达增强。本发明还提供了选择性杀死病理细胞的分子的方法和实例，方法是使细胞与一种原药接触，该原药是一种内源性细胞内酶的选择性底物。原药随后转化为细胞毒素。本发明还提供了一种治疗以病理细胞过度增殖为特征的病症的方法，该方法是向受试者施用一种原药，该原药是一种内源性、过度表达的细胞内酶的选择性底物，并在过度增殖细胞中被该酶转化为细胞毒素。
• Anti-resorptive activity and pharmacokinetic study of N1,N1-diisopropyl-N2-(diphenylphosphoryl)-2-(4-nitrophenyl)acetamidine
  作者：Myung Hee Kim、Mikyung Park、Jin Sook Song、Sang-Joon Park、Seong Hwan Kim

  DOI：10.1016/j.bmcl.2011.05.058

  日期：2011.7

  In vitro anti-resorptive activity, mechanism of action, pharmacokinetic profile and in vivo anti-resorptive activity of N-1,N-1-diisopropyl-N-2-(diphenylphosphoryl)-2-(4-nitrophenyl) acetamidine (1) were evaluated. (C) 2011 Elsevier Ltd. All rights reserved.
• 3-DESCLADINOSE-2,3-ANHYDROERYTHROMYCIN DERIVATIVES
  申请人：ABBOTT LABORATORIES

  公开号：EP0922050B1

  公开（公告）日：2003-07-30