乙丙昔罗钠

• 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: 乙丙昔罗钠
• 中文别名: 2-[4-[2-[(3,5-二甲基苯基)氨基]-2-氧代乙基]苯氧基]-2-甲基丙酸钠
• 英文名称: 2-[4-(((3,5-dimethylanilino)carbonyl)methyl)phenoxy]-2-methylpropionic acid
• 英文别名: RSR-13；2-[4-((((3,5-dimethylphenyl)amino)carbonyl)methyl)phenoxy]-2-methyl propionic acid sodium salt；2-[4-(((3,5-dimethylanilino)carbonyl)methyl)phenoxy]-2-methylpropionic acid, sodium salt；sodium 2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-propionate；sodium;2-[4-(2-carboxypropan-2-yloxy)phenyl]-N-(3,5-dimethylphenyl)ethanimidate
• 化学式: C₂₀H₂₂NO₄*Na
• 分子量: 363.389
• InChiKey: SWDPIHPGORBMFR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  78.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  O²-(chloromethyl)-1-(N,N-diethylamino)diazen-1-ium-1,2-diolate 、 乙丙昔罗钠 在 六甲基磷酰三胺 作用下， 反应 24.0h， 以1.8 g的产率得到(Z)-1-((2-(4-(2-((3,5-dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoyl)peroxy)-3,3-diethyltriaz-1-ene 2-oxide
  参考文献：
  名称：

  [EN] ALLOSTERIC HEMOGLOBIN MODIFIERS WITH NITRIC OXIDE RELEASING MOIETY
  [FR] MODIFICATEURS ALLOSTÉRIQUES DE L'HÉMOGLOBINE AVEC UNE PARTIE LIBÉRANT DE L'OXYDE NITRIQUE

  摘要：

  变构血红蛋白（Hb）修饰剂是含有亚硝酸氧化物（NO）基团的血红蛋白，允许在体内释放NO。这些化合物保留了变构血红蛋白修饰剂的输送氧气能力，能够结合Hb并增强Hb输送氧气到细胞和组织的能力，同时也释放NO基团中的NO。还提供了输送氧气和/或NO到细胞和组织的方法。

  公开号：

  WO2015100235A1
• 作为产物：
  描述：

  2-[4-((((3,5-dimethylphenyl)amino)carbonyl)methyl)phenoxy]-2-methyl propionic acid ethyl ester 在 sodium hydroxide 、 水 作用下， 以 乙醇 、 水 为溶剂， 反应 8.0h， 生成 乙丙昔罗钠
  参考文献：
  名称：

  Compositions of allosteric hemoglobin modifiers and methods of making the same

  摘要：

  本发明提供了新型的变构血红蛋白调节剂组合物，该组合物基本上不含杂质，特别是聚合物杂质。在一个实施例中，这些新型组合物包含一种变构血红蛋白调节剂化合物，以及在制备该化合物过程中生成的聚合物杂质少于100 ppm。本发明还包括了制备基本上不含聚合物杂质的变构血红蛋白调节剂的新方法。本发明还包括了改进的用于纯化本发明方法生成的产品的方法。纯化的新方法包括用水不相容或部分不相容的溶剂（如甲基异丁基酮）提取粗组合物，以降低杂质，特别是聚合物杂质的含量。还包括通过对粗合成产品进行再结晶，然后过滤再结晶产物的方法来减少杂质。本发明还包括通过本发明方法制备的产品，以及用于分析由这些产品组成的组合物的方法。

  公开号：

  US20050239893A1

文献信息

• COMPOSITIONS OF ALLOSTERIC HEMOGLOBIN MODIFIERS AND METHODS OF MAKING THE SAME
  申请人：Allos Therapeutics, Inc.

  公开号：EP1745012A2

  公开（公告）日：2007-01-24
• Compositions of Allosteric Hemoglobin Modifiers and Methods of Making the Same
  申请人：Quick Al

  公开号：US20070293698A1

  公开（公告）日：2007-12-20

  The present invention provides novel compositions of allosteric hemoglobin modifiers which are substantially free of impurities, specifically polymeric impurities. In one embodiment, the novel compositions contain an allosteric hemoglobin modifier compound and less than 100 ppm of the polymeric impurities generated during the preparation of this compound. Included in the present invention are novel methods for preparing allosteric hemoglobin modifiers that are substantially free of polymeric impurities. Also included in the present invention are improved methods for the purification of the product formed by the method of this invention. The novel methods of purification comprise extracting the crude composition with a water immiscible or partially immiscible solvent such as methylisobutyl ketone (MIBK) to lower amounts of impurities, specifically polymeric impurities. Also included are methods to reduce impurities by recrystallization of the crude synthesized product, followed by filtration of the recrystallized product. The present invention also includes the products made by the processes of the invention and methods for analyzing compositions comprised of these products.
• US7847120B2
  申请人：——

  公开号：US7847120B2

  公开（公告）日：2010-12-07
• [EN] COMPOSITIONS OF ALLOSTERIC HEMOGLOBIN MODIFIERS AND METHODS OF MAKING THE SAME<br/>[FR] COMPOSITIONS DE MODIFICATEURS D'HEMOGLOBINE ALLOSTERIQUES ET LEURS PROCEDES DE FABRICATION
  申请人：ALLOS THERAPEUTICS INC

  公开号：WO2005102305A2

  公开（公告）日：2005-11-03

  ABSTRACT The present invention provides novel compositions of allosteric hemoglobin modifiers which are substantially free of impurities, specifically polymeric impurities. In one embodiment, the novel compositions contain an allosteric hemoglobin modifier compound and less than 100 ppm of the polymeric impurities generated during the preparation of this compound. Included in the present invention are novel methods for preparing allosteric hemoglobin modifiers that are substantially free of polymeric impurities. Also included in the present invention are improved methods for the purification of the product formed by the method of this invention. The novel methods of purification comprise extracting the crude composition with a water immiscible or partially immiscible solvent such as methylisobutyl ketone (MIBK) to lower amounts of impurities, specifically polymeric impurities. Also included are methods to reduce impurities by recrystallization of the crude synthesized product, followed by filtration of the recrystallized product. The present invention also includes the products made by the processes of the invention and methods for analyzing compositions comprised of these products.
• [EN] ALLOSTERIC HEMOGLOBIN MODIFIERS WITH NITRIC OXIDE RELEASING MOIETY<br/>[FR] MODIFICATEURS ALLOSTÉRIQUES DE L'HÉMOGLOBINE AVEC UNE PARTIE LIBÉRANT DE L'OXYDE NITRIQUE
  申请人：UNIV VIRGINIA COMMONWEALTH

  公开号：WO2015100235A1

  公开（公告）日：2015-07-02

  Allosteric hemoglobin (Hb) modifiers of hemoglobin which contain nitric oxide (NO) moieties allowing for the release of NO in vivo. The compounds retain the oxygen delivery capability of the allosteric hemoglobin modifier to bind Hb and enhance Hb's ability to deliver oxygen to cells and tissues, and also release NO from the NO moiety. Methods of delivering oxygen and/or NO to cells and tissues are also provided.

  变构血红蛋白（Hb）修饰剂是含有亚硝酸氧化物（NO）基团的血红蛋白，允许在体内释放NO。这些化合物保留了变构血红蛋白修饰剂的输送氧气能力，能够结合Hb并增强Hb输送氧气到细胞和组织的能力，同时也释放NO基团中的NO。还提供了输送氧气和/或NO到细胞和组织的方法。