4-[(4-amino-1,2,4-triazolium-1-yl)methyl] benzonitrile bromide

• 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: 4-[(4-amino-1,2,4-triazolium-1-yl)methyl] benzonitrile bromide
• 英文别名: 4-[(4-Amino-1,2,4-triazol-4-ium-1-yl)methyl]benzonitrile;bromide
• 化学式: Br*C₁₀H₁₀N₅
• 分子量: 280.127
• InChiKey: FYQXEOLRDCTQJA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.19
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  71.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[(4-amino-1,2,4-triazolium-1-yl)methyl] benzonitrile bromide 在 盐酸 、 sodium nitrite 、 氨 作用下， 以 水 为溶剂， 反应 9.0h， 以82.9%的产率得到4-[1-(1,2,4-triazol-1-yl)methyl] benzonitrile
  参考文献：
  名称：

  [EN] REGIOSPECIFIC PROCESS FOR THE PREPARATION OF 4-[1- (4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE
  [FR] PROCEDE REGIOSPECIFIQUE POUR LA PREPARATION DE 4-[1- (4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE

  摘要：

  公开号：

  WO2004076409A3
• 作为产物：
  描述：

  4-氨基-1,2,4-三氮唑 、 对氰基溴化苄 以 异丙醇 为溶剂， 反应 7.0h， 以72.2%的产率得到4-[(4-amino-1,2,4-triazolium-1-yl)methyl] benzonitrile bromide
  参考文献：
  名称：

  [EN] REGIOSPECIFIC PROCESS FOR THE PREPARATION OF 4-[1- (4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE
  [FR] PROCEDE REGIOSPECIFIQUE POUR LA PREPARATION DE 4-[1- (4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE

  摘要：

  公开号：

  WO2004076409A3

文献信息

• PROCESS FOR PREPARATION OF LETROZOLE AND ITS INTERMEDIATES
  申请人：Shrawat Vimal Kumar

  公开号：US20100234617A1

  公开（公告）日：2010-09-16

  The present invention relates to an improved process for preparation of the non-steroidal aromatase inhibitor drug, Letrozole of formula (I) and its intermediates, 4-[1-(1,2,4-triazolyl)methyl]-benzonitrile of formula (IV) and 4-[1-(1,2,4-triazolyl)methyl]-benzonitrile hydrochloride of formula (VII), all having a purity of ≧99%, which is simple, convenient, economical, does not use hazardous chemicals and industrially viable.

  本发明涉及一种改进的非甾体芳香化酶抑制剂药物Letrozole的制备工艺，以及其中间体4-[1-(1,2,4-三唑基)甲基]-苯甲腈的制备工艺，以及4-[1-(1,2,4-三唑基)甲基]-苯甲腈盐酸盐的制备工艺，它们的纯度均≧99%，该工艺简单、方便、经济、不使用有害化学品且具有工业可行性。
• Synthesis of 4-[1-(4-cyano phenyl)-(1,2,4-triazol-1-yl)methyl] benzonitrile and 4-[1-(1H-1,2,4-triazol-1-yl)methylene benzonitrile intermediate
  申请人：Pathi Srinivas Laxminarayan

  公开号：US20090270633A1

  公开（公告）日：2009-10-29

  The present invention relates to a process for the preparation of 4-[1-(4-cyano phenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile (letrozole), substantially free from its isomeric impurity. The preparation involves reaction of 4-[1-(1H-1,2,4-triazol-1-yl)methylene benzonitrile with 4-fluorobenzonitrile in the presence of an organic solvent and a silicon amine. The present invention also relates to a process for the preparation of 4-[1-(1H-1,2,4-triazol-1-yl)methylene benzonitrile which involves: (a) the reaction of a 4-halomethyl benzonitrile with 1,2,4-triazole in the presence of cesium carbonate and an organic solvent to obtain a reaction mass comprising 4-[1-(1,2,4-triazole-1-yl)methyl]benzonitrile of formula II; and (b) precipitation of 4-[1-(1,2,4-triazole-1-yl)methyl]benzonitrile (II) from the reaction mass using a suitable organic solvent.

  本发明涉及一种制备4-[1-(4-氰基苯基)-1-(1,2,4-三唑-1-基)甲基]苯腈（来曲唑）的方法，其基本上不含其异构杂质。该制备方法涉及在有机溶剂和硅氨的存在下，将4-[1-(1H-1,2,4-三唑-1-基)亚甲基]苯腈与4-氟苯腈反应。本发明还涉及一种制备4-[1-(1H-1,2,4-三唑-1-基)亚甲基]苯腈的方法，包括：（a）在碳酸铯和有机溶剂的存在下，将4-卤甲基苯腈与1,2,4-三唑反应，以获得包含式II的4-[1-(1,2,4-三唑-1-基)甲基]苯腈的反应物；以及（b）使用适当的有机溶剂从反应物中沉淀4-[1-(1,2,4-三唑-1-基)甲基]苯腈（II）。
• Regiospecific process for the preparation of 4-[1- (4-cyanophenyl)-1-(1,2,4-triazol-1-yl) methyl] benzonitrile
  申请人：Patel Virendrabhai Hetalkumar

  公开号：US20060128775A1

  公开（公告）日：2006-06-15

  A regiospecific process for the preparation of 4-[1-(4-cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile comprising reacting 4-halomethylbenzonitrile with 4-amino-1,2,4-triazole followed by deamination and reaction with 4-fluorobenzonitrile.

  一种制备4-[1-(4-氰基苯基)-1-(1,2,4-三唑-1-基)甲基]苯腈的区域特异性过程，包括将4-卤代甲基苯腈与4-氨基-1,2,4-三唑反应，然后进行脱氨基并与4-氟苯腈反应。
• REGIOSPECIFIC PROCESS FOR THE PREPARATION OF 4- 1- (4-CYANOPHENYL)-1-(1,2,4-TRIAZOL-1-YL)METHYL]BENZONITRILE
  申请人：Sun Pharmaceuticals Industries Ltd.

  公开号：EP1594850A2

  公开（公告）日：2005-11-16
• US7459565B2
  申请人：——

  公开号：US7459565B2

  公开（公告）日：2008-12-02