3-(N-methylaminomethyl)-5-tert-butyl-1H-pyrazole dihydrochloride

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(N-methylaminomethyl)-5-tert-butyl-1H-pyrazole dihydrochloride
• 英文别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methylmethanamine；1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methylmethanamine;hydrochloride
• 化学式: C₉H₁₇N₃*2ClH
• mdl: MFCD18483391
• 分子量: 240.176
• InChiKey: BDAVSEGPTUFGTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.69
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  40.7
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-tert-butyl-1H-pyrazole-3-(N-methyl)carboxamide 在 lithium aluminium tetrahydride 、 potassium hydroxide 、 盐酸 作用下， 以 四氢呋喃 、 水 、 1,4-二氧六环 为溶剂， 反应 16.0h， 以77%的产率得到3-(N-methylaminomethyl)-5-tert-butyl-1H-pyrazole dihydrochloride
  参考文献：
  名称：

  Synthesis of 3-aminomethyl-substituted pyrazoles and isoxazoles

  摘要：

  A series of new 3-(aminomethyl)pyrazoles and 3-(aminomethyl)isoxazoles was synthesized along a route involving the formation as key intermediates of esters of 5-substituted 1H-pyrazole-3-carboxylic and 1H-isoxazole-3-carboxylic acids. All compounds obtained were characterized by physicochemical constants, IR, (1)H, (13)C NMR, and mass spectra.

  DOI：

  10.1134/s1070428011080136

文献信息

• Synthesis of 3-aminomethyl-substituted pyrazoles and isoxazoles
  作者：D. M. Musatov、E. V. Starodubtseva、A. K. Rakishev、O. V. Turova、M. G. Vinogradov

  DOI：10.1134/s1070428011080136

  日期：2011.8

  A series of new 3-(aminomethyl)pyrazoles and 3-(aminomethyl)isoxazoles was synthesized along a route involving the formation as key intermediates of esters of 5-substituted 1H-pyrazole-3-carboxylic and 1H-isoxazole-3-carboxylic acids. All compounds obtained were characterized by physicochemical constants, IR, (1)H, (13)C NMR, and mass spectra.