4-Isobutoxy-pyridine 1-oxide | 26947-75-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Isobutoxy-pyridine 1-oxide
• 英文别名: 4-(2-Methylpropoxy)-1-oxidopyridin-1-ium
• CAS: 26947-75-1
• 化学式: C₉H₁₃NO₂
• 分子量: 167.208
• InChiKey: JRIXMCHPZJBSFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  34.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-Isobutoxy-pyridine 1-oxide 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 dichloro[1-(4-isobutoxypyridin-2-yl)-2,3,7,8-tetrahydro-1Himidazo[2,1-b][1,3,5]triazepin-5(6H)-one]copper(II)
  参考文献：
  名称：

  Copper(II)-assisted hydrolysis of cyclic ureas: Transformation of 1-(pyridin-2-yl)-2,3,7,8-tetrahydro-1H-imidazo[2,1-b][1,3,5]triazepin-5(6H)-ones into N1-[1-(pyridin-2-yl)imidazolidin-2-ylidene]-ethane-1,2-diamine ligands

  摘要：

  The reaction of bidentate 1-(pyridin-2-yl)-2,3,7,8-tetrahydro-1H-imidazo[ 2,1-b][1,3,5] triazepin-5(6H)one ligands (3a-g) with copper(II) chloride, carried out at ambient temperature in aqueous EtOH or DMF, led to the formation of corresponding complexes 4 of type [Cu(L)(Cl)(2)], which in the presence of water and excess of Cu2+ ions provided copper(II) complexes (5) of tridentate N-1-[1-(pyridin-2-yl) imidazolidin-2-ylidene] ethane-1,2-diamine ligands of the formula {[Cu(L)(mu-Cl)](2)Cl-2}(n). Structures of the selected complexes 4 and 5 were confirmed by single crystal X-ray crystallography. The mechanism of the observed copper(II)-assisted hydrolysis of cyclic ureas 3 was elucidated with the aid of quantum chemical calculations. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2017.08.032

文献信息

• Synthesis of <i>N</i>-(2-pyridyl)imidazolidin-2-ones and 1-(2-pyridyl)-2,3,7,8-tetrahydro-1<i>H</i>-imidazo[2,1-<i>b</i>][1,3,5]triazepin-5(6<i>H</i>)-ones with potential biological activities
  作者：Łukasz Balewski、Franciszek Sączewski、Maria Gdaniec、Patrick J. Bednarski、Izabela Jara

  DOI：10.1515/hc-2013-0125

  日期：2013.10.1

  1-(2-pyridyl)imidazolidin-2-one and 1-(2-pyridyl)-2,3,7,8-tetrahydro-1H-imidazo[2,1-b]- [1,3,5]triazepin-5(6H)-one derivatives were prepared from substituted pyridine or quinoline N-oxides and 2-chloro-4,5-dihydroimidazole by means of the α-ureation and α-amination reactions. The α-ureation reaction of pyridine and quinoline N-oxides was studied theoretically by means of quantum chemical calculations

  摘要 1-(2-pyridyl)imidazolidin-2-one 和 1-(2-pyridyl)-2,3,7,8-四氢-1H-imidazo[2,1-b]- [1,3 ,5]三氮杂-5(6H)-one衍生物由取代的吡啶或喹啉N-氧化物和2-氯-4,5-二氢咪唑通过α-脲化和α-胺化反应制备。通过密度泛函理论水平的量子化学计算，从理论上研究了吡啶和喹啉N-氧化物的α-脲化反应。筛选了新获得的化合物对人肿瘤细胞系 LCLC-103H、5637 和 A-427 的潜在体外细胞毒活性。
• JPH04364108A
  申请人：——

  公开号：JPH04364108A

  公开（公告）日：1992-12-16