| 1206903-14-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1206903-14-1
• 化学式: C₁₁H₁₁N₃O₃
• 分子量: 233.227
• InChiKey: SCXIGSWSEBQTJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.24
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  87.98
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-Bromo-2-[(4-fluorophenyl)methyl]-1-methoxybenzene 、 在 copper(l) iodide 、 2,2,6,6-四甲基-3,5-庚二酮 、 caesium carbonate 作用下， 以 NMP 为溶剂， 以87%的产率得到2-{4-[3-(4-Fluoro-benzyl)-4-methoxy-phenoxy]-3,5-dimethyl-phenyl}-2H-[1,2,4]triazine-3,5-dione
  参考文献：
  名称：

  Thyroid receptor agonists for the treatment of androgenetic alopecia

  摘要：

  A thyroid hormone receptor beta subtype-selective thyromimetic 5 was found to be efficacious in both mouse and monkey hair growth models after topical applications. It penetrates the skin according to the test in human cadaver skin mounted onto Franz diffusion chambers. The serum drug level of 5 is below the limit of quantification during tests in the bald stump-tailed macaques (Macaca arctoides). It is tested negative in the 3T3 neutral red uptake (NRU) phototoxicity test, indicating a low risk for causing photo-irritation. It is also rapidly metabolized according to the PK data, thus the systemic exposure is limited. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.109
• 作为产物：
  描述：

  2-(4-methoxy-3,5-dimethyl-phenyl)-2H-[1,2,4]triazine-3,5-dione 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 以97%的产率得到
  参考文献：
  名称：

  Thyroid receptor agonists for the treatment of androgenetic alopecia

  摘要：

  A thyroid hormone receptor beta subtype-selective thyromimetic 5 was found to be efficacious in both mouse and monkey hair growth models after topical applications. It penetrates the skin according to the test in human cadaver skin mounted onto Franz diffusion chambers. The serum drug level of 5 is below the limit of quantification during tests in the bald stump-tailed macaques (Macaca arctoides). It is tested negative in the 3T3 neutral red uptake (NRU) phototoxicity test, indicating a low risk for causing photo-irritation. It is also rapidly metabolized according to the PK data, thus the systemic exposure is limited. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.109