4-Tert-butyl-2-isocyanato-1-methylbenzene | 78831-84-2

• 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-Tert-butyl-2-isocyanato-1-methylbenzene
• CAS: 78831-84-2
• 化学式: C₁₂H₁₅NO
• 分子量: 189.257
• InChiKey: GGCZYPMUFVPGBJ-UHFFFAOYSA-N

物化性质

• 沸点：
  245.5±9.0 °C(Predicted)
• 密度：
  0.94±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-amino-4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalene 、 4-Tert-butyl-2-isocyanato-1-methylbenzene 以 四氢呋喃 为溶剂， 生成 1-(5-tert-Butyl-2-methyl-phenyl)-3-[4-(6-morpholin-4-ylmethyl-pyridin-3-yl)-naphthalen-1-yl]-urea
  参考文献：
  名称：

  Discovery and characterization of the N-phenyl-N′-naphthylurea class of p38 kinase inhibitors

  摘要：

  An effort aimed at exploring structural diversity in the N-pyrazole-N'-naphthylurea class of p38 kinase inhibitors led to the synthesis and characterization of N-phenyl-N'-naphthylureas. Examples of these compounds displayed excellent inhibition of TNF-alpha production in vitro, as well as efficacy in a mouse model of lipopolysaccharide induced endotoxemia. In addition, perspective is provided on the role of a sulfonamide functionality in defining inhibitor potency.

  DOI：

  10.1016/j.bmcl.2009.03.104
• 作为产物：
  描述：

  光气 、 5-(1,1-二甲基乙基)-2-甲基苯胺 在 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 4-Tert-butyl-2-isocyanato-1-methylbenzene
  参考文献：
  名称：

  Discovery and characterization of the N-phenyl-N′-naphthylurea class of p38 kinase inhibitors

  摘要：

  An effort aimed at exploring structural diversity in the N-pyrazole-N'-naphthylurea class of p38 kinase inhibitors led to the synthesis and characterization of N-phenyl-N'-naphthylureas. Examples of these compounds displayed excellent inhibition of TNF-alpha production in vitro, as well as efficacy in a mouse model of lipopolysaccharide induced endotoxemia. In addition, perspective is provided on the role of a sulfonamide functionality in defining inhibitor potency.

  DOI：

  10.1016/j.bmcl.2009.03.104

文献信息

• Discovery and characterization of the N-phenyl-N′-naphthylurea class of p38 kinase inhibitors
  作者：Pier F. Cirillo、Eugene R. Hickey、Neil Moss、Steffen Breitfelder、Raj Betageri、Tazmeen Fadra、Faith Gaenzler、Thomas Gilmore、Daniel R. Goldberg、Victor Kamhi、Thomas Kirrane、Rachel R. Kroe、Jeffrey Madwed、Monica Moriak、Matthew Netherton、Christopher A. Pargellis、Usha R. Patel、Kevin C. Qian、Rajiv Sharma、Sanxing Sun、Alan Swinamer、Carol Torcellini、Hidenori Takahashi、Michele Tsang、Zhaoming Xiong

  DOI：10.1016/j.bmcl.2009.03.104

  日期：2009.5

  An effort aimed at exploring structural diversity in the N-pyrazole-N'-naphthylurea class of p38 kinase inhibitors led to the synthesis and characterization of N-phenyl-N'-naphthylureas. Examples of these compounds displayed excellent inhibition of TNF-alpha production in vitro, as well as efficacy in a mouse model of lipopolysaccharide induced endotoxemia. In addition, perspective is provided on the role of a sulfonamide functionality in defining inhibitor potency.