2-(N-吗啉基)-4-硝基吡啶N-氧化物 | 35981-62-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2-(N-吗啉基)-4-硝基吡啶N-氧化物
• 英文名称: 2-(N-morpholinyl)-4-nitropyridine N-oxide
• 英文别名: 4-(4-nitro-1-oxypyridin-2-yl)morpholine；4-(4-nitro-1-oxy-pyridin-2-yl)-morpholine；Nitro-2-morpholino-pyridin-N-oxid；4-nitro-2-morpholinopyridine-N-oxide；4-(4-nitro-1-oxidopyridin-1-ium-2-yl)morpholine
• CAS: 35981-62-5
• 化学式: C₉H₁₁N₃O₄
• 分子量: 225.204
• InChiKey: QBKRYKLIWYSSGO-UHFFFAOYSA-N

物化性质

• 熔点：
  197 °C(Solv: water (7732-18-5))
• 沸点：
  517.3±50.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  83.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(N-吗啉基)-4-硝基吡啶N-氧化物 在 铁粉 作用下， 以 溶剂黄146 为溶剂， 生成 2-(4-吗啉)-4-吡啶胺
  参考文献：
  名称：

  Diethylenimides of 3-pyridyl- and 4-pyridylamidophosphoric acids

  摘要：

  DOI：

  10.1007/bf00771127
• 作为产物：
  描述：

  吗啉 、 2-溴-４-硝基吡啶氮氧化物 以 乙醇 为溶剂， 反应 4.0h， 以95%的产率得到2-(N-吗啉基)-4-硝基吡啶N-氧化物
  参考文献：
  名称：

  吡啶N-氧化物和吡啶的硝基氨基和N-烷基氨基-4-硝基衍生物的1H、13C和15N NMR光谱、X射线结构和从头算/HF研究

  摘要：

  测量了 DMSO-d6 中 8 种硝基氨基吡啶 N 氧化物、10 种 4-硝基吡啶 N 氧化物、4 种 2-硝基氨基吡啶和 5 种 4-硝基吡啶的 1H、13C 和 15N NMR 光谱。他们的化学位移分配基于 PFG 1H,X（X = 13C 和 15N）HMQC 和 HMBC 实验。两种硝基氨基吡啶 N 氧化物互变异构体的相对能量通过从头算 HF/6–311G** 计算确定。对 4-甲基-2-硝基氨基吡啶进行了单晶 X 射线结构分析：C6H7O2N3，M = 153.15，三斜晶系，空间群 P-1（第 2 号），a = 7.0275(4)，b = 6.8034( 3), c = 8.6086(5) Å, α = 103.620(2), β = 90.309(2), γ = 122.215(3)°, V = 334.11(3) Å3, Z = 2. 版权所有 © 2003 John Wiley父子有限公司

  DOI：

  10.1002/mrc.1224

文献信息

• Metasubstituted thiazolidinones, their manufacture and use as a drug
  申请人：Schulze Klaus Volker

  公开号：US20070015759A1

  公开（公告）日：2007-01-18

  This invention involves thiazolidinone of general formula (I) and its creation and use as inhibitors of polo like kinase (PLK) for the treatment of various diseases.

  这项发明涉及一般式(I)的噻唑烷酮及其作为极化样激酶（PLK）抑制剂的创造和用途，用于治疗各种疾病。
• METASUBSTITUTED THIAZOLIDINONES, THEIR MANUFACTURE AND USE AS A DRUG
  申请人：SCHULZE Klause

  公开号：US20100048891A1

  公开（公告）日：2010-02-25

  Thiazolidinones of general formula (I) production thereof and use as inhibitors of polo like kinase (PLK) for the treatment of various diseases.

  通式为（I）的噻唑烷酮及其制备方法和用途，作为极化样激酶（PLK）抑制剂治疗各种疾病。
• 4-Amino-5-aryl-6-arylethynylpyrimidines: Structure–activity relationships of non-nucleoside adenosine kinase inhibitors
  作者：Mark A. Matulenko、Ernest S. Paight、Robin R. Frey、Arthur Gomtsyan、Stanley DiDomenico、Meiqun Jiang、Chih-Hung Lee、Andrew O. Stewart、Haixia Yu、Kathy L. Kohlhaas、Karen M. Alexander、Steve McGaraughty、Joseph Mikusa、Kennan C. Marsh、Steven W. Muchmore、Clarissa L. Jakob、Elizabeth A. Kowaluk、Michael F. Jarvis、Shripad S. Bhagwat

  DOI：10.1016/j.bmc.2006.12.029

  日期：2007.2

  A series of non-nucleoside adenosine kinase (AK) inhibitors is reported. These inhibitors originated from the modification of 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-ylamine (ABT-702). The identification of a linker that would approximate the spatial arrangement found between the pyrimidine ring and the aryl group at C(7) in ABT702 was a key element in this modification. A search of potential linkers led to the discovery of an acetylene moiety as a suitable scaffold. It was hypothesized that the aryl acetylenes, ABT-702, and adenosine bound to the active site of AK (closed form) in a similar manner with respect to the orientation of the heterocyclic base. Although potent acetylene analogs were discovered based on this assumption, an X-ray crystal structure of 5-(4-dimethylaminophenyl)-6-(6-morpholin-4-yipyridin-3-ylethynyl)pyrimidin-4-ylamine (16a) revealed a binding orientation contrary to adenosine. In addition, this compound bound tightly to a unique open conformation of AK. The structure-activity relationships and unique ligand orientation and protein conformation are discussed. (c) 2006 Elsevier Ltd. All rights reserved.
• Diethylenimides of 3-pyridyl- and 4-pyridylamidophosphoric acids
  作者：N. V. Sazonov、T. S. Safonova、S. M. Minakova、V. A. Chernov

  DOI：10.1007/bf00771127

  日期：1972.3
• 1H,13C and15N NMR spectroscopic, x-ray structural andab initio/HF studies on nitramino andN-alkylamino-4-nitro derivatives of pyridineN-oxides and pyridines
  作者：Katri Laihia、Erkki Kolehmainen、Elina Virtanen、Maija Nissinen、Aniela Puszko、Zofia Talik

  DOI：10.1002/mrc.1224

  日期：2003.9

  The 1H, 13C and 15N NMR spectra in DMSO‐d6 were measured for eight nitraminopyridine N‐oxides, ten 4‐nitropyridine N‐oxides, four 2‐nitraminopyridines and five 4‐nitropyridines. Their chemical shift assignments are based on PFG 1H,X (X = 13C and 15N) HMQC and HMBC experiments. The relative energies for the tautomers of two nitraminopyridine N‐oxides were determined by ab initio HF/6–311G** calculations

  测量了 DMSO-d6 中 8 种硝基氨基吡啶 N 氧化物、10 种 4-硝基吡啶 N 氧化物、4 种 2-硝基氨基吡啶和 5 种 4-硝基吡啶的 1H、13C 和 15N NMR 光谱。他们的化学位移分配基于 PFG 1H,X（X = 13C 和 15N）HMQC 和 HMBC 实验。两种硝基氨基吡啶 N 氧化物互变异构体的相对能量通过从头算 HF/6–311G** 计算确定。对 4-甲基-2-硝基氨基吡啶进行了单晶 X 射线结构分析：C6H7O2N3，M = 153.15，三斜晶系，空间群 P-1（第 2 号），a = 7.0275(4)，b = 6.8034( 3), c = 8.6086(5) Å, α = 103.620(2), β = 90.309(2), γ = 122.215(3)°, V = 334.11(3) Å3, Z = 2. 版权所有 © 2003 John Wiley父子有限公司