1-Methyl-2-[[4-[4-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]sulfanylphenoxy]methyl]-5-nitroimidazole

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1-Methyl-2-[[4-[4-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]sulfanylphenoxy]methyl]-5-nitroimidazole
• 英文别名: 1-methyl-2-[[4-[4-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phenyl]sulfanylphenoxy]methyl]-5-nitroimidazole
• 化学式: C22H20N6O6S
• 分子量: 496.5
• InChiKey: RAPONMHRKDDBOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  171
• 氢给体数：
  0
• 氢受体数：
  9

文献信息

• [EN] METHOD FOR PREPARING PHENYLOXYMETHYL-NITRO-IMIDAZOLE DERIVATIVES AND USE OF SAME<br/>[FR] PROCÉDÉ DE PRÉPARATION DE DÉRIVÉS PHÉNYLOXYMÉTHYL-NITRO-IMIDAZOLE ET LEUR UTILISATION
  申请人：DRUGS FOR NEGLECTED DISEASES INITIATIVE DNDI

  公开号：WO2014079497A1

  公开（公告）日：2014-05-30

  Fexinidazole is prepared according to a method which comprises the following steps: a) reacting 1-methyl-2-hydroxymethyl-5-nitro-imidazole with methanesulfonyl chloride in the presence of a suspension of powdered alkaline carbonate in an anhydrous organic solvent suitable for performing nucleophile substitution reactions; b) adding to the resulting reaction medium a solution of 4-methyl-mercapto-phenol in the same organic solvent as referred to in step a); c) separating fexinidazole from the reaction mixture as its hydrochloride salt and d) converting said hydrochloride salt into fexinidazole and optionally, purifying the latter.

  Fexinidazole是根据以下步骤制备的方法：a）在适合进行亲核取代反应的无水有机溶剂中，在碱性碳酸盐粉末悬浮液的存在下，将1-甲基-2-羟甲基-5-硝基咪唑与甲磺酰氯反应；b）在所得反应介质中加入4-甲基巯基苯酚的同一种有机溶剂；c）将fexinidazole作为其盐酸盐从反应混合物中分离出来；d）将该盐酸盐转化为fexinidazole，可选择性地对后者进行纯化。
• METHOD FOR PREPARING PHENYLOXYMETHYL-NITRO-IMIDAZOLE DERIVATIVES AND USE OF SAME
  申请人：DRUGS FOR NEGLECTED DISEASES INITIATIVE (DNDI)

  公开号：US20150291536A1

  公开（公告）日：2015-10-15

  Fexinidazole is prepared according to a method which comprises the following steps: a) reacting 1-methyl-2-hydroxymethyl-5-nitro-imidazole with methanesulfonyl chloride in the presence of a suspension of powdered alkaline carbonate in an anhydrous organic solvent suitable for performing nucleophile substitution reactions; b) adding to the resulting reaction medium a solution of 4-methyl-mercapto-phenol in the same organic solvent as referred to in step a); c) separating fexinidazole from the reaction mixture as its hydrochloride salt and d) converting said hydrochloride salt into fexinidazole and optionally, purifying the latter.
• US9758488B2
  申请人：——

  公开号：US9758488B2

  公开（公告）日：2017-09-12