4,4,5,5-tetramethyl-2-(3-((methylthio)methyl)phenyl)-1,3,2-dioxaborolane | 1414923-65-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,4,5,5-tetramethyl-2-(3-((methylthio)methyl)phenyl)-1,3,2-dioxaborolane
• 英文别名: 4,4,5,5-Tetramethyl-2-{3-[(methylsulfanyl)methyl]phenyl}-1,3,2-dioxaborolane；4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
• CAS: 1414923-65-1
• 化学式: C₁₄H₂₁BO₂S
• mdl: MFCD20441718
• 分子量: 264.197
• InChiKey: INHVOEQSPJORCU-UHFFFAOYSA-N

物化性质

• 沸点：
  367.5±25.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.62
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.571
• 拓扑面积：
  43.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-溴-N,N-二甲基苯胺 、 4,4,5,5-tetramethyl-2-(3-((methylthio)methyl)phenyl)-1,3,2-dioxaborolane 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 0.17h， 以64%的产率得到N,N-dimethyl-3'-(methylthiomethyl)biphenyl-2-amine
  参考文献：
  名称：

  Microwave-Mediated Suzuki–Miyaura Cross-Couplings of Thioether- and ortho-Substituted Methylphenylboronic Acid Esters

  摘要：

  Hiterto unsuccessful cross-couplings of ortho-substituted or thioether-substituted methylphenylboronates have now been achieved, under microwave conditions, enabling the synthesis of a library of novel biaryls. Tetrakis(triphenylphosphine) palladium and various bases, for example, sodium carbonate or cesium fluoride, were found to mediate the crucial C-C bond-forming cross-coupling reaction.

  DOI：

  10.1055/s-0032-1317205
• 作为产物：
  描述：

  sodium thiomethoxide 、 (3-溴甲基苯基)硼酸频哪醇酯 以 N,N-二甲基甲酰胺 为溶剂， 以60.7 %的产率得到4,4,5,5-tetramethyl-2-(3-((methylthio)methyl)phenyl)-1,3,2-dioxaborolane
  参考文献：
  名称：

  SELECTIVE BET INHIBITORS AND USES THEREOF

  摘要：

  This disclosure relates to certain pyrrolopyridone compounds. Certain compounds of the disclosure are potent and selective Bromodomain and Extra-Terminal (BET) inhibitors. The disclosure also relates to pharmaceutically acceptable salts of the compounds or N-oxides thereof, methods of treating diseases and disorders using the compounds, salts, or N-oxides thereof and compositions comprising the compounds salts or N-oxides thereof. The disclosure additionally relates to methods for the treatment of inflammatory and autoimmune diseases and disorders (e.g., skin diseases and disorders, joint and joint-related diseases and disorders, and fibrosis or fibrosis-associated diseases or disorders) using potent and selective BET inhibitors and formulations comprising the disclosed BET inhibitors.

  公开号：

  WO2024138201A2