2,4-二甲氧基吡啶氮氧化物 | 6890-63-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,4-二甲氧基吡啶氮氧化物
• 英文名称: 2,4-dimethoxypyridine N-oxide
• 英文别名: 2,4-Dimethoxypyridine 1-oxide；2,4-dimethoxy-1-oxidopyridin-1-ium
• CAS: 6890-63-7
• 化学式: C₇H₉NO₃
• 分子量: 155.153
• InChiKey: KBGDVPTYNSTPJD-UHFFFAOYSA-N

物化性质

• 熔点：
  85 °C
• 沸点：
  352.7±22.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  43.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,4-二甲氧基吡啶氮氧化物 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 7.33h， 生成 N-allyloxy-4-methoxy-2-pyridone
  参考文献：
  名称：

  Alker, David; Ollis, W. David; Shahriari-Zavareh, Hooshang, Journal of the Chemical Society. Perkin transactions I, 1990, # 6, p. 1623 - 1630

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯吡啶-N-氧化物 在 sodium 作用下， 反应 1.0h， 生成 2,4-二甲氧基吡啶氮氧化物
  参考文献：
  名称：

  Alker, David; Ollis, W. David; Shahriari-Zavareh, Hooshang, Journal of the Chemical Society. Perkin transactions I, 1990, # 6, p. 1623 - 1630

  摘要：

  DOI：

文献信息

• Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof
  申请人：Lim Mu'lll

  公开号：US20060156481A1

  公开（公告）日：2006-07-20

  Compositions for the oxidative dyeing of keratin fibers, comprising a medium suitable for dyeing and at least one N-oxides of six-membered rings with one or two nitrogen atoms keratin dyeing compound. A method for oxidative dyeing of keratin fibers, comprising applying such compositions in the presence of an oxidizing agent, for a period sufficient to develop the desired coloration.

  氧化染色角蛋白纤维的配方，包括适用于染色的介质和至少一种含有一个或两个氮原子的六元环N-氧化物的角蛋白染料化合物。一种氧化染色角蛋白纤维的方法，包括在氧化剂存在下施用这种配方，以足够时间发展所需的着色。
• Pharmaceutical compositions
  申请人：National Research Development Corp.

  公开号：US04587240A1

  公开（公告）日：1986-05-06

  Compounds which are a 1-hydroxypyrid-2-one in which one or more of the hydrogen atoms attached to ring carbon atoms are replaced by a substituent selected from aliphatic acyl, aliphatic amide, aliphatic amine, carboxy, cyano, aliphatic ester, halogen, hydroxy and sulpho groups, alkoxy groups and alkoxy groups substituted by an alkoxy, aliphatic amide, aliphatic amine, aliphatic ester, halogen or hydroxy group, aliphatic hydrocarbon groups and aliphatic hydrocarbon groups substituted by an alkoxy, aliphatic ester, halogen or hydroxy group, but excluding compounds in which said replacement of hydrogen atoms in the compound is effected only by substituents selected from aliphatic hydrocarbon groups, halogen groups and aliphatic hydrocarbon groups substituted by a halogen group, or a salt thereof containing a physiolgically acceptable ion or ions, are of value in the treatment of patients having a toxic concentration of a metal, particularly iron, in the body whilst the iron complexes of such compounds are of value in the treatment of iron deficiency anaemia.

  具有1-羟基吡啶-2-酮结构的化合物，其中环碳原子上的氢原子被从脂肪酰基，脂肪酰胺，脂肪胺，羧基，氰基，脂肪酯，卤素，羟基和磺酸基，烷氧基以及被烷氧基，脂肪酰胺，脂肪胺，脂肪酯，卤素或羟基取代的烷氧基取代的取代基所取代，脂肪烃基以及被烷氧基，脂肪酯，卤素或羟基取代的脂肪烃基，但不包括仅通过脂肪烃基，卤素基和被卤素基取代的脂肪烃基所取代的化合物，或者其含有生理上可接受的离子的盐，对于治疗体内有毒浓度的金属，尤其是铁，尤其有价值，而这些化合物的铁络合物对于治疗缺铁性贫血也具有价值。
• Strong N−X⋅⋅⋅O−N Halogen Bonds: A Comprehensive Study on N‐Halosaccharin Pyridine <i>N</i> ‐Oxide Complexes
  作者：Rakesh Puttreddy、J. Mikko Rautiainen、Toni Mäkelä、Kari Rissanen

  DOI：10.1002/anie.201909759

  日期：2019.12.16

  A study of the strong N-X⋅⋅⋅- O-N+ (X=I, Br) halogen bonding interactions reports 2×27 donor×acceptor complexes of N-halosaccharins and pyridine N-oxides (PyNO). DFT calculations were used to investigate the X⋅⋅⋅O halogen bond (XB) interaction energies in 54 complexes. A simplified computationally fast electrostatic model was developed for predicting the X⋅⋅⋅O XBs. The XB interaction energies vary

  强烈的NX⋅⋅⋅-O-N +（X = I，Br）卤素键相互作用研究表明，N-卤代糖精和吡啶N-氧化物（PyNO）的2×27供体×受体配合物。使用DFT计算来研究54个配合物中X···O卤素键（XB）的相互作用能。建立了简化的计算快速静电模型来预测X⋅⋅⋅OXBs。XB相互作用能在-47.5至-120.3 kJ mol-1之间变化; 最强的NI⋅⋅⋅-O-N + XB接近3中心4电子[NIN] +卤素键合系统（约160 kJ mol-1）。在CDCl3和[D6]丙酮中测定的1 H NMR缔合常数（KXB）在2.0×100到> 108 m-1之间变化，并且与在-38.4和-77.5 kJ mol-1之间发现的计算的供体×受体络合焓良好相关。在X射线晶体结构中，
• N−X⋅⋅⋅O−N Halogen Bonds in Complexes of <i>N</i>‐Haloimides and Pyridine‐<i>N</i>‐oxides: A Large Data Set Study
  作者：Rakesh Puttreddy、J. Mikko Rautiainen、Shilin Yu、Kari Rissanen

  DOI：10.1002/anie.202307372

  日期：2023.8.21

  large data set of X⋅⋅⋅O halogen bonds in N-haloimide-pyridine-N-oxide complexes has been compiled from 132 DFT-optimized structures, 75 crystal structures, and 168 1H NMR titrations. This approach has led to unprecedented correlations being found between the DFT halogen bond interaction energies (E) derived from only three key parameters: the sigma-hole of the XB donor halogen, the atomic charge, and

  N-卤代酰亚胺-吡啶-N-氧化物配合物中的 X⋅⋅⋅O 卤素键的大型数据集已由 132 个 DFT 优化结构、75 个晶体结构和 168 个1 H NMR 滴定汇编而成。这种方法导致在仅源自三个关键参数的DFT 卤键相互作用能 ( E ) 之间发现了前所未有的相关性：XB 供体卤素的西格玛空穴、原子电荷和氧原子的局部电离能。
• Pharmaceutical compositions containing 1-hydroxypyrid-2-one derivatives
  申请人：NATIONAL RESEARCH DEVELOPMENT CORPORATION

  公开号：EP0138420A2

  公开（公告）日：1985-04-24

  Compounds which are a 1-hydroxypyrid-2-one in which one or more of the hydrogen atoms attached to ring carbon atoms are eplaced by a substituent selected from aliphatic acyl, aliphatic amide, aliphatic amine, carboxy, cyano, aliphatic ester, halogen, hydroxy and sulpho groups, alkoxy groups and alkoxy groups substituted by an alkoxy, aliphatic amide, aliphatic amine, alipha- :ic ester, halogen or hydroxy group, aliphatic hydrocarbon groups and aliphatic hydrocarbon groups substitued by an alkoxy, aliphatic ester, halogen or hydroxy group, but excluding compounds in which said replacement of hydrogen atoms in the compound is effected onyl by substituents selected from aliphatic hydrocarbon groups, halogen groups and aliphatic hydrocarbon groups substituted by a halogen group, or a salt thereof contain- ng a physiolgically acceptable ion or ions, are of value in the :reatment of patients having a toxic concentration of a metal, particularly iron, in the body whilst the iron complexes of such compounds are of value in the treatment of iron deficiency anaemia.

  1- 羟基吡啶-2-酮的化合物，其中连接到环碳原子上的一个或多个氢原子被选自脂族酰基、脂族酰胺、脂族胺、羧基、氰基、脂族酯、卤素、羟基和磺基、烷氧基和被烷氧基取代的烷氧基、脂族酰胺、脂族胺、脂族酯、卤素或羟基、脂族烃基和被烷氧基、脂族酯、卤素或羟基取代的脂族烃基的取代基取代的化合物：烷氧基基团和被烷氧基、脂肪族酯、卤素或羟基取代的烷氧基基团和脂肪族烷氧基基团，但不包括通过选自脂 肪族烃基团、卤素基团和被卤素基团取代的脂肪族烃基团的取代基取代化合物中氢原子的化合物，或含有一种 或多种生理上可接受的离子的盐，在......治疗具有毒性的患者方面具有价值：此类化合物的铁络合物在治疗缺铁性贫血症方面具有价值。