acetamidine; nitrate | 110786-38-4

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: acetamidine; nitrate
• 英文别名: Acetamidin; Nitrat；Ethanimidamide;nitric acid；ethanimidamide;nitric acid
• CAS: 110786-38-4
• 化学式: C₂H₆N₂*HNO₃
• 分子量: 121.096
• InChiKey: QZOFBCSUJKBTGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.41
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  116
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 乙醇 作用下， 生成 acetamidine; nitrate
  参考文献：
  名称：

  Fichter; Stutz; Grieshaber, Zeitschrift fur Elektrochemie und angewandte physikalische Chemie, 1912, vol. 18, p. 652

  摘要：

  DOI：

文献信息

• Conversion of alkanenitriles to amidines and carboxylic acids mediated by a cobalt(II)–ketoxime system
  作者：Maximilian N. Kopylovich、Vadim Yu. Kukushkin、M. Fátima C. Guedes da Silva、Matti Haukka、João J. R. Fraústo da Silva、Armando J. L. Pombeiro

  DOI：10.1039/b101337h

  日期：——

  The conversion of sterically unhindered organonitriles RCN (R = Me, Et, n-Pr, n-Bu) into the corresponding amidines RC(NH)NH2, isolated as the nitrate salts, and carboxylic acids RCO2H proceeds in the appropriate nitrile as solvent in the presence of Co(NO3)2·6H2O or the cobalt(II) complex trans-[Co(MeCN)2(H2O)4](NO3)2 and a ketoxime R′2CNOH (R′2 = Me2 or C5H10) but does not proceed at all with either the cobalt compound or the ketoxime taken alone. The amidinium nitrates were characterized by C, H, N elemental analyses, FAB+-MS, IR, 1H and 13C1H} NMR spectroscopies and the structures of RC(NH2)NH2+NO3− (R = Et, n-Pr, n-Bu) were determined by X-ray crystallography, while the carboxylic acids were identified by GC and 1H and 13C1H} NMR spectroscopies. The reaction proceeds differently with sterically hindered organonitriles, e.g.i-PrCN and t-BuCN, and—instead of amidinium salts—ammonium nitrate and the appropriate carboxylic acids were identified. The structure of trans-[Co(MeCN)2(H2O)4](NO3)2, which is anticipated to be an intermediate in the reaction of Co(NO3)2·6H2O, was determined by X-ray diffractometry.

  在Co(NO3)2·6 或二价钴配合物trans-[Co(MeCN)2(H2O)4]( )2和酮肟R'2CNOH(R'2=Me2或C5H10)的存在下,以相应的腈为溶剂,可以将立体无阻碍的腈RCN(R=Me、Et、n-Pr、n-Bu)转化为相应的脒盐RC(NH)NH2· 和羧酸RCO2H,但无论单独使用钴化合物还是酮肟,反应都无法进行。通过C、H、N元素分析、FAB+-MS、IR、1H和13C1H}NMR光谱对脒盐进行了表征,通过X射线结晶学确定了RC(NH2)NH2+ -(R=Et、n-Pr、n-Bu)的结构,而羧酸则通过GC和1H及13C1H}NMR光谱进行了鉴定。对于立体阻碍的腈,如i-PrCN和t-BuCN,反应有所不同,并且-而不是生成脒盐-鉴定出了硝酸铵和相应的羧酸。通过X射线衍射确定了trans-[Co(MeCN)2( )4]( )2的结构,预计它是Co( )2·6 反应的中间体。