4,5,6-trifluoro-1H-benzimidazole-2-carbonitrile | 1357083-03-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 4,5,6-trifluoro-1H-benzimidazole-2-carbonitrile
• CAS: 1357083-03-4
• 化学式: C₈H₂F₃N₃
• 分子量: 197.119
• InChiKey: DYOZZASUOIHYFY-UHFFFAOYSA-N

物化性质

• 沸点：
  353.0±52.0 °C(Predicted)
• 密度：
  1.62±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  顺式-2-甲基六氢吡咯并[3,4-c]吡咯 、 4,5,6-trifluoro-1H-benzimidazole-2-carbonitrile 在 N-乙酰-L-半胱氨酸 作用下， 以 甲醇 为溶剂， 生成 [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6-trifluoro-1H-benzimidazol-2-yl)methanimine
  参考文献：
  名称：

  Synthesis of novel histamine H4 receptor antagonists

  摘要：

  This letter describes the discovery and synthesis of a series of octahydropyrrolo[3,4-c]pyrrole based selective histamine hH4 receptor antagonists. The amidine compound 20 was found to be a potent and selective histamine H4 receptor antagonist with moderate clearance and a high volume of distribution. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.098
• 作为产物：
  描述：

  在 ammonium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 4,5,6-trifluoro-1H-benzimidazole-2-carbonitrile
  参考文献：
  名称：

  Synthesis of novel histamine H4 receptor antagonists

  摘要：

  This letter describes the discovery and synthesis of a series of octahydropyrrolo[3,4-c]pyrrole based selective histamine hH4 receptor antagonists. The amidine compound 20 was found to be a potent and selective histamine H4 receptor antagonist with moderate clearance and a high volume of distribution. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.098

文献信息

• [EN] TOPICAL COMPOSITIONS COMPRISING AT LEAST ONE ACTIVE INGREDIENT POORLY SOLUBLE IN WATER AND BIOPOLYMERS SUCH AS HYALURONIC ACID WITH A PKA-VALUE BETWEEN 5-7<br/>[FR] COMPOSITIONS TOPIQUES COMPRENANT AU MOINS UN INGRÉDIENT ACTIF DIFFICILEMENT SOLUBLE DANS L'EAU ET DES BIOPOLYMÈRES, TELS QUE L'ACIDE HYALURONIQUE, PRÉSENTANT UNE VALEUR PKA SITUÉE ENTRE 5 ET 7
  申请人：MERZ PHARMA GMBH & CO KGAA

  公开号：WO2010069519A1

  公开（公告）日：2010-06-24

  The present invention relates to compositions comprising one or more active ingredients poorly soluble in water and an biopolymer having at least one carboxylic group, selected from acid polysaccharides such as hyaluronic acid, alginic acid, polymaleic acid or a derivative thereof having a pKa-value of between 5 and 7 in a water or water - alcoholic mixture. Surprisingly such active ingredients remain in a suitable (solvated) form in the composition without rapid crystallisation of the active/s. Moreover when topically applied to skin or parts thereof, e.g. nails, hair and scalp in need of a treatment, the compositions as described surprisingly form an essentially anti-abrasive film which can be removed by action of water. The compositions have a good skin compatibility with excellent adhesive properties and are especially suitable for treatment of skin, hair or nails in need of an anti-infective, anti-mycotic, anti-inflammatory / or related treatment.