3-butoxy-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione | 1078060-51-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-butoxy-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione
• 英文别名: 3-Butoxy-4-[hydroxy(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
• CAS: 1078060-51-1
• 化学式: C₁₁H₁₇NO₄
• 分子量: 227.26
• InChiKey: YOBQPNICVIHMRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-氨甲基吡啶 、 3-butoxy-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione 以 甲醇 为溶剂， 反应 5.0h， 以86%的产率得到3-(hydroxy-isopropyl-amino)-4-[(pyridin-3-ylmethyl)-amino]-cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Synthesis of a 200-member library of squaric acid N-hydroxylamide amides

  摘要：

  We report here the parallel synthesis of 200 compounds based on squaric acid template. These compounds are obtained via a one-step solution-phase procedure starting from three squaric acid N-hydroxylamide esters precursors. The set of diverse reagents qualified (amines, anilines, amino-alcohols and amino-esters) makes this strategy suitable for the search of biologically active compounds. The library was screened on the zinc metalloenzyme ADAMTS-5 and hits with IC50 in the range of 1-50 mu M were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.025
• 作为产物：
  描述：

  方酸二正丁酯 、 N-异丙基羟胺盐酸盐 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以91%的产率得到3-butoxy-4-(hydroxy-isopropyl-amino)-cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Synthesis of a 200-member library of squaric acid N-hydroxylamide amides

  摘要：

  We report here the parallel synthesis of 200 compounds based on squaric acid template. These compounds are obtained via a one-step solution-phase procedure starting from three squaric acid N-hydroxylamide esters precursors. The set of diverse reagents qualified (amines, anilines, amino-alcohols and amino-esters) makes this strategy suitable for the search of biologically active compounds. The library was screened on the zinc metalloenzyme ADAMTS-5 and hits with IC50 in the range of 1-50 mu M were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.025