1,3-diaminoimidazolium chloride | 116623-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3-diaminoimidazolium chloride
• 英文别名: imidazol-1-ium-1,3-diamine;chloride
• CAS: 116623-29-1
• 化学式: C₃H₇N₄*Cl
• 分子量: 134.568
• InChiKey: LXFGAJSUXZTGOQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.79
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  60.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-diaminoimidazolium chloride 、 苯甲醛 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 72.0h， 以36%的产率得到1,3-bis(benzylideneamino)imidazolium chloride
  参考文献：
  名称：

  新型1,3-二取代咪唑啉-2-硫酮的合成及晶体结构

  摘要：

  评估了两种方法（MeOH/K2CO3、吡啶/Et3N）将硫引入 1,3-二取代季咪唑鎓盐 1-9 的 2-位（Cl、I、BF4、PF6、CH3OSO3 用作阴离子）得到九个 1,3-二取代咪唑啉-2-硫酮 10-18 (1, 10: R1 = CH3, R2 = CH3; 2, 11: R1 = OCH2Ph, R2 = CH3; 3, 12: R1 = OCH3, R2 = CH3；4, 13: R1 = OCH3, R2 = OCH3; 5, 14: R1 = NH2, R2 = CH2Ph; 6, 15: R1 = NCHPh, R2 = CH3; 7, 16: R1 = NH2, R2 = CH3 ; 8, 17: R1 = NCHPh, R2 = NCHPh; 9, 18: R1 = NH2, R2 = OCH3)。化合物11-18代表N-烷氧基和N-氨基咪唑啉-2-硫酮，而10

  DOI：

  10.5560/znb.2013-3184

文献信息

• Imidazolium hydrogen carbonates
  申请人：Hoffmann-LaRoche Inc.

  公开号：US04808727A1

  公开（公告）日：1989-02-28

  The pharmaceutically acceptable salts corresponding to the imidazolium hydrogen carbonates of the formula ##STR1## wherein the symbol Q is arylene or heteroarylene, the group --NR.sup.1 R.sup.2 is a basic amino group, R.sup.3 is hydrogen, lower alkyl, lower hydroxyalkyl, lower alkoxyalkyl, lower haloalkyl, lower alkylthio, lower alkoxy or the group --(A).sub.n --Ra, R.sup.4 is a saturated or partially unsaturated lower hydrocarbon group, a basic amino group or the group --N.dbd.CRc--Rb, --CHRcRd, --NH--CHRcRd, --NH--CO--Re or --CHRc--CO--Re, R.sup.5 is hydrogen, lower alkyl, lower hydroxyalkyl, lower alkoxyalkyl, lower haloalkyl, aryl or a fused benzene ring, R.sup.6 is hydrogen or lower alkyl, Ra and Rb each is aryl, heteroaryl or a basic amino group, Rc is hydrogen or lower alkyl, Rd is aryl or heteroaryl, Re is hydrogen, a saturated or partially unsaturated lower hydrocarbon group optionally attached via an oxygen atom or an aryl, heteroaryl or basic amino group optionally attached via a lower alkyl group, A is vinylene or lower alkylene, n is the integer 0 or 1 and the dotted line is an additional double bond, possess valuable antibacterial, antimycotic, protozoocidal and/or anthelmintic properties. The imidazolium bicarbonates of formula I can be used to prepare such pharmaceutically acceptable, especially water-soluble, salts in a simple and inexpensive manner.

  对应于以下公式的咪唑氢碳酸盐，其符合药用标准：其中符号Q是芳基或杂芳基，基团--NR.sup.1R.sup.2是碱性氨基，R.sup.3是氢、低烷基、低羟基烷基、低烷氧基烷基、低卤代烷基、低烷硫基、低烷氧基或基团--(A).sub.n--Ra，R.sup.4是饱和或部分不饱和的低碳氢基团、碱性氨基团或基团--N.dbd.CRc--Rb，--CHRcRd，--NH--CHRcRd，--NH--CO--Re或--CHRc--CO--Re，R.sup.5是氢、低烷基、低羟基烷基、低烷氧基烷基、低卤代烷基、芳基或融合苯环，R.sup.6是氢或低烷基，Ra和Rb分别是芳基、杂芳基或碱性氨基，Rc是氢或低烷基，Rd是芳基或杂芳基，Re是氢、饱和或部分不饱和的低碳氢基团，可选地通过氧原子或芳基、杂芳基或碱性氨基通过低烷基团连接，A是乙烯基或低烷基，n是整数0或1，虚线是额外的双键，具有有价值的抗菌、抗真菌、原虫毒和/或驱虫性质。公式I的咪唑碳酸氢盐可用于以简单和廉价的方式制备这种药用标准，特别是水溶性盐。
• Synthesis and Crystal Structures of New 1,3-Disubstituted Imidazoline-2-thiones
  作者：Gerhard Laus、Volker Kahlenberg、Klaus Wurst、Thomas Müller、Holger Kopacka、Herwig Schottenberger

  DOI：10.5560/znb.2013-3184

  日期：2013.11.1

  only by the second method. Both methods worked for the synthesis of the methoxy derivatives 12 and 13 from 3 and 4, and the benzylideneamino derivative 15 from 6. 1-Amino-3- methylimidazoline-2-thione (16) was also prepared by hydrolysis of the benzylideneamino derivative 15. Crystal structures of seven 1,3-disubstituted imidazoline-2-thiones were determined by singlecrystal X-ray diffraction. Intermolecular

  评估了两种方法（MeOH/K2CO3、吡啶/Et3N）将硫引入 1,3-二取代季咪唑鎓盐 1-9 的 2-位（Cl、I、BF4、PF6、CH3OSO3 用作阴离子）得到九个 1,3-二取代咪唑啉-2-硫酮 10-18 (1, 10: R1 = CH3, R2 = CH3; 2, 11: R1 = OCH2Ph, R2 = CH3; 3, 12: R1 = OCH3, R2 = CH3；4, 13: R1 = OCH3, R2 = OCH3; 5, 14: R1 = NH2, R2 = CH2Ph; 6, 15: R1 = NCHPh, R2 = CH3; 7, 16: R1 = NH2, R2 = CH3 ; 8, 17: R1 = NCHPh, R2 = NCHPh; 9, 18: R1 = NH2, R2 = OCH3)。化合物11-18代表N-烷氧基和N-氨基咪唑啉-2-硫酮，而10