2-Bromo-1-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone | 388118-48-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-Bromo-1-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
• CAS: 388118-48-7
• 化学式: C₁₈H₁₆BrF₃OS
• 分子量: 417.29
• InChiKey: CRWQFDKCKCNSPX-UHFFFAOYSA-N

物化性质

• 沸点：
  402.7±45.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(2-吗啉乙基)-2-硫脲 、 2-Bromo-1-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 (4-(4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl)-thiazol-2-yl)-(2-morpholin-4-yl-ethyl)-amine
  参考文献：
  名称：

  Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding

  摘要：

  2-Amino-4-phenyl pyridine and, to a lesser extent, 4-amino-6-phenyl pyrimidine, were established as isosteres of transcinnamide moiety. Applying this isosterism to previously reported p-arylthio cinnamides resulted in the identification of 4-amino-6-(p-arylthio)phenyl-pyrimidines and 2-amino-4-(p-arylthio)phenyl-pyridines as potent antagonists of LFA-1/ICAM-1 binding. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.008
• 作为产物：
  描述：

  4'-氟-3'-(三氟甲基)苯乙酮 在 caesium carbonate 、 tetrabuthylammonium tribromide 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.0h， 生成 2-Bromo-1-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
  参考文献：
  名称：

  Amino-substituted heterocycles as isosteres of trans-cinnamides: design and synthesis of heterocyclic biaryl sulfides as potent antagonists of LFA-1/ICAM-1 binding

  摘要：

  2-Amino-4-phenyl pyridine and, to a lesser extent, 4-amino-6-phenyl pyrimidine, were established as isosteres of transcinnamide moiety. Applying this isosterism to previously reported p-arylthio cinnamides resulted in the identification of 4-amino-6-(p-arylthio)phenyl-pyrimidines and 2-amino-4-(p-arylthio)phenyl-pyridines as potent antagonists of LFA-1/ICAM-1 binding. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.008

文献信息

• ARYL PHENYLHETEROCYCLYL SULFIDE DERIVATIVES AND THEIR USE AS CELL ADHESION-INHIBITING ANTI-INFLAMMATORY AND IMMUNE-SUPPRESSIVE AGENTS
  申请人：Wang T. Gary

  公开号：US20070066585A1

  公开（公告）日：2007-03-22

  The present invention relates to novel heterocyclyl-containing diaryl sulfide compounds that are useful for treating inflammatory and immune diseases, to pharmaceutical compositions comprising these compounds, and to methods of inhibiting inflammation or suppressing immune response in a mammal.

  本发明涉及一种新的含杂环基的二芳基硫化物化合物，用于治疗炎症和免疫性疾病，包括包含这些化合物的制药组合物，以及在哺乳动物中抑制炎症或抑制免疫反应的方法。