3-nitro-6-methyl-2-hydrazine-pyridine | 21901-30-4

• 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
• 英文名称: 3-nitro-6-methyl-2-hydrazine-pyridine
• 英文别名: (6-methyl-3-nitro-[2]pyridyl)-hydrazine；(6-Methyl-3-nitro-[2]pyridyl)-hydrazin；2-Hydrazino-3-nitro-6-methyl-pyridin；Pyridine, 2-hydrazinyl-6-methyl-3-nitro-；(6-methyl-3-nitropyridin-2-yl)hydrazine
• CAS: 21901-30-4
• 化学式: C₆H₈N₄O₂
• 分子量: 168.155
• InChiKey: OSIVZMJNWFJJPP-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：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  96.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-nitro-6-methyl-2-hydrazine-pyridine 、 2-氟-6-甲基-3-硝基吡啶 以 丙醇 为溶剂， 反应 0.5h， 以51%的产率得到6,6'-dimethyl-3,3'-dinitro-2,2'-hydrazobipyridine
  参考文献：
  名称：

  Conformation of azo-bridge in 3,3′-dinitro-2,2′-azobipyridine and its 4,4′(or 5,5′ or 6,6′)-dimethyl-derivatives: Vibrational studies and DFT quantum chemical calculations

  摘要：

  Syntheses of 3,3'-dinitro-2,2'-azobipyridine and 4,4' (or 5,5' or 6,6')-dimethyl-3,3'-dinitro-2,2'-azobipyridine have been described. Molecular structures of these compounds have been determined and compared, to the basic compound, azobipyridine, reported by us earlier. The conformation of the azo-bond and other structural data are discussed in terms of substitution place of methyl chromophore. Fourier transform IR and Raman spectra of these compounds have been measured and analysed. The 6-311G (2d,2p) basis set with the B3LYP functional have been used to discuss the space conformation and dynamics of the studied compounds. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.02.050
• 作为产物：
  描述：

  2-氨基-3-硝基-6-甲基吡啶 在 乙醇 、 五氯化磷 、 硫酸 、 一水合肼 、 sodium nitrite 、 三氯氧磷 作用下， 反应 2.0h， 生成 3-nitro-6-methyl-2-hydrazine-pyridine
  参考文献：
  名称：

  Synthesis of 3- and 5-Nitro-2-picoline and Derivatives

  摘要：

  DOI：

  10.1021/ja01135a033

文献信息

• Dechlorination of Some Chloronitropicolines
  作者：Henry E. Baumgarten、Helen Chien-Fan Su、Arthur L. Krieger

  DOI：10.1021/ja01631a080

  日期：1954.1
• Synthesis of 3- and 5-Nitro-2-picoline and Derivatives
  作者：Henry E. Baumgarten、Helen Chien-fan Su

  DOI：10.1021/ja01135a033

  日期：1952.8
• Conformation of azo-bridge in 3,3′-dinitro-2,2′-azobipyridine and its 4,4′(or 5,5′ or 6,6′)-dimethyl-derivatives: Vibrational studies and DFT quantum chemical calculations
  作者：E. Kucharska、J. Hanuza、J. Lorenc

  DOI：10.1016/j.saa.2014.02.050

  日期：2014.6

  Syntheses of 3,3'-dinitro-2,2'-azobipyridine and 4,4' (or 5,5' or 6,6')-dimethyl-3,3'-dinitro-2,2'-azobipyridine have been described. Molecular structures of these compounds have been determined and compared, to the basic compound, azobipyridine, reported by us earlier. The conformation of the azo-bond and other structural data are discussed in terms of substitution place of methyl chromophore. Fourier transform IR and Raman spectra of these compounds have been measured and analysed. The 6-311G (2d,2p) basis set with the B3LYP functional have been used to discuss the space conformation and dynamics of the studied compounds. (C) 2014 Elsevier B.V. All rights reserved.