1,3-diaminouronium sulfate | 52461-64-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 1,3-diaminouronium sulfate
• 英文别名: carbonohydrazide; sulfate；Carbonohydrazid; Sulfat；1,3-diaminourea;sulfuric acid
• CAS: 52461-64-0
• 化学式: CH₆N₄O*H₂O₄S
• 分子量: 188.164
• InChiKey: RDNKXVBSZQOOKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.62
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  167.77
• 氢给体数：
  6.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  barium iminobis(5-tetrazolate) 、 1,3-diaminouronium sulfate 以 水 为溶剂， 以60%的产率得到carbonic hydrazylhydrazidinium 5-(tetrazol-5-ylamino)tetrazolate
  参考文献：
  名称：

  基于N，N-双（1H-四唑-5-基）胺和5,5'-双（四唑）单阴离子的高能盐

  摘要：

  高密度包含富氮阳离子和5-（四唑-5-基氨基）四氮唑（HBTA高能盐- ）或5-（四唑-5-基）四氮唑（HBT - ）阴离子易于被复分解合成硫酸盐与钡化合物的反应，例如双[5-（四唑-5-氨基氨基）四唑酸盐]（Ba（HBTA）2），亚氨基双（5-四唑酸盐）（BaBTA）或钡5,5'-bis （四唑酸盐）（BaBT）在水溶液中。所有盐均通过IR光谱，多核（1 H，13 C，15 N）NMR光谱，元素分析，密度，差示扫描量热法（DSC）和冲击敏感性进行了全面表征。的Ba（HBTA）2 ⋅ 4小时2O通过单晶X射线衍射确定在三斜晶系空间群P中的结晶度，密度为2.177 g cm -3。通过气体比重瓶测量，其他有机高能盐的密度在1.55-1.75g cm -3的范围内。爆轰压力（P为这些盐计算）值的范围从19.4至33.6 GPA和爆速（ν d）范围从7677至9487米小号-1，这使得它们竞争性的高能材料。固态1313

  DOI：

  10.1002/chem.200902951

文献信息

• Bis[3-(5-nitroimino-1,2,4-triazolate)]-Based Energetic Salts: Synthesis and Promising Properties of a New Family of High-Density Insensitive Materials
  作者：Ruihu Wang、Hongyan Xu、Yong Guo、Rongjian Sa、Jean’ne M. Shreeve

  DOI：10.1021/ja1055033

  日期：2010.9.1

  Bis[3-(5-nitroimino-1,2,4-triazolate)]-based energetic salts were synthesized in a simple, straightforward manner. They exhibit low solubility in available solvents, high hydrolytic stability, excellent thermal stability, high density, positive heat of formation, low shock sensitivity, and excellent detonation properties. The physical and energetic properties of some salts are similar and even superior

  双[3-(5-nitroimino-1,2,4-triazolate)]基高能盐以简单、直接的方式合成。它们在可用溶剂中具有低溶解度、高水解稳定性、优异的热稳定性、高密度、正形成热、低冲击敏感性和优异的爆轰特性。一些盐的物理和能量特性与 RDX 相似，甚至优于 RDX。
• Nitrogen-rich nitroguanidyl-functionalized tetrazolate energetic salts
  作者：Ruihu Wang、Yong Guo、Zhuo Zeng、Jean’ne M. Shreeve

  DOI：10.1039/b823157e

  日期：——

  A series of nitrogen-rich nitroguanidyl-functionalized tetrazolate salts paired with guanidinium-derivatized and heterocycle-based cations were synthesized and most exhibit better thermal stability, higher density and more positive heat of formation than their tetrazolate analogues.

  合成了一系列富氮的硝基胍基官能化的四唑盐，与胍基衍生的和杂环基的阳离子配对，与它们的四唑酸盐类似物相比，大多数盐表现出更好的热稳定性，更高的密度和更正的形成热。
• Furazan-Functionalized Tetrazolate-Based Salts: A New Family of Insensitive Energetic Materials
  作者：Ruihu Wang、Yong Guo、Zhuo Zeng、Brendan Twamley、Jean'ne M. Shreeve

  DOI：10.1002/chem.200802160

  日期：2009.3.2

  Insensitive energetic salts: A series of furazan‐functionalized tetrazolate‐based energetic salts (see figure) were synthesized and characterized. All of the salts exhibit excellent thermal stabilities and high positive heats of formation.

  不敏感的高能盐：合成并表征了一系列呋喃基官能化的基于四唑酸盐的高能盐（见图）。所有的盐都表现出优异的热稳定性和较高的正生成热。
• Oxy-bridged bis(1H-tetrazol-5-yl)furazan and its energetic salts paired with nitrogen-rich cations: highly thermally stable energetic materials with low sensitivity
  作者：Lixuan Liang、Haifeng Huang、Kai Wang、Chengming Bian、Jinhong Song、Liming Ling、Fengqi Zhao、Zhiming Zhou

  DOI：10.1039/c2jm33873d

  日期：——

  Energetic salts based on 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan were readily synthesized and fully characterized by NMR (1H, 13C), IR spectroscopy, elemental analysis, and differential scanning calorimetry (DSC). Bis(guanidinium) (6), bis(aminoguanidinium) (7), bis(diaminoguanidinium) (8) salts and carbonic dihydrazidinium(HBTFOF)2 (13) were further confirmed by single-crystal X-ray diffraction. All the salts exhibit excellent thermal stabilities with decomposition temperatures over the range 212–289 °C. The densities of the energetic salts ranged between 1.64 and 1.86 g cm−3. The detonation pressures and velocities were calculated to be between 19.7 and 30.8 GPa and 7266–8624 m s−1, respectively. Impact sensitivities were found to be in the range 5–36 J. The relationship between salt structure and thermal stability was studied by NBO analysis for compounds 6, 7, and 8.

  基于 4,4′-氧双[3,3′-(1H-5-四唑)]呋喃的高能盐很容易合成，并通过核磁共振（1H、13C）、红外光谱、元素分析和差示扫描量热法（DSC）进行了全面表征。通过单晶 X 射线衍射进一步证实了双胍盐 (6)、双胍盐 (7)、双胍盐 (8) 和碳酸二肼鎓盐 (HBTFOF)2 (13)。所有盐类都具有极佳的热稳定性，分解温度在 212-289 ℃ 之间。高能盐的密度介于 1.64 和 1.86 g cm-3 之间。计算得出的爆炸压力和速度分别为 19.7 至 30.8 GPa 和 7266-8624 m s-1。通过对化合物 6、7 和 8 进行 NBO 分析，研究了盐结构与热稳定性之间的关系。
• 5,5′-Azoxytetrazolates – a new nitrogen-rich dianion and its comparison to 5,5′-azotetrazolate
  作者：Niko Fischer、Katharina Hüll、Thomas M. Klapötke、Jörg Stierstorfer、Gerhard Laus、Michael Hummel、Carmen Froschauer、Klaus Wurst、Herwig Schottenberger

  DOI：10.1039/c2dt31217d

  日期：——

  A modification of the synthesis of sodium 5,5′-azotetrazolate pentahydrate, described by Thiele in 1898, yields the unknown and unexpected corresponding 5N-oxido derivative sodium 5,5′-azoxybistetrazolate pentahydrate (Na2zTO·5H2O, 1). Purification was achieved by recrystallization based on the better solubility of Na2zTO·5H2O in water. Different nitrogen-rich salts, such as the diammonium (3), the dihydroxylammonium (4), the bis-diaminoguanidinium (5), the bis-triaminoguanidinium (6) and the diaminouronium salt (7), have been prepared using metathesis reactions starting from barium 5,5′-azoxybistetrazolate pentahydrate (2) and ammonium, hydroxylammonium, diaminoguanidinium or diaminouronium sulfate and triaminoguanidinium chloride, respectively. The nitrogen rich azoxy-derivatives 3–7 were characterized using NMR, IR and Raman spectroscopy, mass spectrometry and elemental analysis. Additionally the solid state structures of 3, 4, 5 and 7 were determined by single crystal X-ray diffraction. The heats of formation of 3 and 4 and their corresponding azo-tetrazolate derivatives were calculated by the atomization method based on CBS-4M enthalpies. With these values and the crystal densities, several detonation parameters such as the detonation velocity, detonation pressure and specific impulse were calculated (EXPLO5) and compared. The sensitivities towards shock (BAM drophammer), friction (BAM friction tester) and electrostatic discharge of the described compounds were determined.

  对 Thiele 于 1898 年描述的 5,5â²-氮杂环四唑醇钠五水合物的合成方法进行了改进，得到了未知的、意想不到的相应 5N-oxido 衍生物 5,5â²-氮杂环四唑醇钠五水合物（Na2zTOÂ-5H2O，1）。根据 Na2zTOÂ-5H2O 在水中较好的溶解度，通过重结晶的方法实现了纯化。不同的富氮盐，如二铵（3）、二羟基铵（4）、双二氨基胍（5）、双三氨基胍（6）和二氨基脲盐（7）、分别以 5,5â²-氮氧双四唑酸钡五水合物（2）和铵、羟基铵、二氨基胍或二氨基脲硫酸盐和三氨基胍氯化盐为起点，通过偏合成反应制备而成。利用核磁共振、红外光谱、拉曼光谱、质谱和元素分析对富氮氮氧衍生物 3â7 进行了表征。此外，还通过单晶 X 射线衍射测定了 3、4、5 和 7 的固态结构。根据 CBS-4M焓值，采用原子化方法计算了 3 和 4 及其相应偶氮四唑酸衍生物的形成热。利用这些值和晶体密度，计算出了几个起爆参数，如起爆速度、起爆压力和比冲（EXPLO5），并进行了比较。测定了所述化合物对冲击（BAM drophammer）、摩擦（BAM 摩擦测试仪）和静电放电的敏感性。