3,4-二氨基-2,6-二氟苯酚 | 906081-33-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 3,4-二氨基-2,6-二氟苯酚
• 英文名称: 3,4-Diamino-2,6-difluorophenol
• CAS: 906081-33-2
• 化学式: C₆H₆F₂N₂O
• 分子量: 160.123
• InChiKey: JPJZXXJKSMCODH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.3
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4-二氨基-2,6-二氟苯酚 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Identification of metabolites of the tryptase inhibitor CRA-9249: Observation of a metabolite derived from an unexpected hydroxylation pathway

  摘要：

  The metabolites of the tryptase inhibitor CRA-9249 were identified after exposure to liver microsomes. CRA-9249 was found to be degraded rapidly in liver microsomes from rabbit, dog, cynomolgus monkey, and human, and less rapidly in microsomes from rat. The key metabolites included cleavage of an aryl ether, in addition to an unexpected hydroxylation of the amide side chain adjacent to the amide nitrogen. The chemical structures of both metabolites were confirmed by synthesis and comparison to material isolated from the liver microsomes. Several suspected hydroxylated metabolites were also synthesized and analyzed as part of the structure identification process. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.003
• 作为产物：
  描述：

  2,3,4-三氟-6-硝基苯胺 在 palladium on activated charcoal sodium hydroxide 、 氢气 作用下， 以 乙醇 为溶剂， 生成 3,4-二氨基-2,6-二氟苯酚
  参考文献：
  名称：

  Identification of metabolites of the tryptase inhibitor CRA-9249: Observation of a metabolite derived from an unexpected hydroxylation pathway

  摘要：

  The metabolites of the tryptase inhibitor CRA-9249 were identified after exposure to liver microsomes. CRA-9249 was found to be degraded rapidly in liver microsomes from rabbit, dog, cynomolgus monkey, and human, and less rapidly in microsomes from rat. The key metabolites included cleavage of an aryl ether, in addition to an unexpected hydroxylation of the amide side chain adjacent to the amide nitrogen. The chemical structures of both metabolites were confirmed by synthesis and comparison to material isolated from the liver microsomes. Several suspected hydroxylated metabolites were also synthesized and analyzed as part of the structure identification process. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.003

文献信息

• Identification of metabolites of the tryptase inhibitor CRA-9249: Observation of a metabolite derived from an unexpected hydroxylation pathway
  作者：Walter Yu、Jeffrey M. Dener、Daniel A. Dickman、Paul Grothaus、Yun Ling、Liang Liu、Chris Havel、Kimberly Malesky、Tania Mahajan、Colin O’Brian、Emma J. Shelton、David Sperandio、Zhiwei Tong、Robert Yee、Joyce J. Mordenti

  DOI：10.1016/j.bmcl.2006.05.003

  日期：2006.8

  The metabolites of the tryptase inhibitor CRA-9249 were identified after exposure to liver microsomes. CRA-9249 was found to be degraded rapidly in liver microsomes from rabbit, dog, cynomolgus monkey, and human, and less rapidly in microsomes from rat. The key metabolites included cleavage of an aryl ether, in addition to an unexpected hydroxylation of the amide side chain adjacent to the amide nitrogen. The chemical structures of both metabolites were confirmed by synthesis and comparison to material isolated from the liver microsomes. Several suspected hydroxylated metabolites were also synthesized and analyzed as part of the structure identification process. (c) 2006 Elsevier Ltd. All rights reserved.