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1,5-dimexylbiguanide | 872089-99-1

中文名称
——
中文别名
——
英文名称
1,5-dimexylbiguanide
英文别名
(1E)-1-[amino-(3,5-dimethylanilino)methylidene]-2-(3,5-dimethylphenyl)guanidine
1,5-dimexylbiguanide化学式
CAS
872089-99-1
化学式
C18H23N5
mdl
——
分子量
309.414
InChiKey
GJXPRRSORRXAMB-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    3.3
  • 重原子数:
    23
  • 可旋转键数:
    4
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.22
  • 拓扑面积:
    88.8
  • 氢给体数:
    3
  • 氢受体数:
    1

反应信息

  • 作为反应物:
    描述:
    1,5-dimexylbiguanide磷酸 作用下, 以 甲醇 为溶剂, 生成
    参考文献:
    名称:
    The Brønsted-Lowry Reaction Revisited: Glass-Forming Properties of Salts of 1,5-Dimexylbiguanide
    摘要:
    Ionic molecular glasses can be conveniently prepared by reacting 1,5-dimexylbiguanide with a wide variety of carboxylic and sulfonic acids. A library of 51 salts has been prepared and studied by differential scanning calorimetry, 25 of which readily form glassy phases and do not recrystallize upon heating or standing. The crystal structures of 1,5-dimexylbiguanide and six of its salts have been solved and studied, and show extended hydrogen-bonded networks. Curiously, 1,5-dimexylbiguanide, which is extremely stable toward crystallization, crystallized in a close-packed, regular structure, unlike most related glass-forming compounds. This apparent paradox was probed with density functional theory calculations which revealed the presence of two conformers of similar energy, thus contributing to frustrate crystallization.
    DOI:
    10.1021/cg1002435
  • 作为产物:
    描述:
    sodium dicyanamide1-氨基-3,5-二甲苯盐酸sodium methylate 作用下, 以 甲醇 为溶剂, 生成 1,5-dimexylbiguanide
    参考文献:
    名称:
    1,5-二芳基双胍及其镍(ii)配合物†
    摘要:
    1,5-二芳基双胍,其中的芳基是苯基(HL1),3,5-二甲基苯基(HL2),3,5-二甲氧基苯基(HL3),4-叔丁基苯基(HL4)或4-溴苯基(HL5),已经准备好并进行了特征化。HL3和HL5在结构上已通过X射线晶体学表征,表明它们对双胍采用了预期的互变异构形式。它们在固态时具有广泛的氢键相互作用,涉及双胍NH基团(在HL3的情况下由OCH 3芳基取代基或在HL5的情况下)支撑,Br⋯Br相互作用。的反应HL1-HL4用Ni(BF 4)2给出的类型的配合物[镍(HL)2 ](BF 4)2,而反应HL1-HL4用Ni(BF 4)2和三乙胺得到[Ni(L)2 ]类型的中性配合物,其中双胍配体已在N环氮上去质子化。两种系列的配合物均以溶液和固态为特征。循环伏安法显示出很大程度上不可逆的Ni(II)/ Ni(III)氧化,这种氧化变得容易。配体去质子化后为70 mV,由于芳基环取代基的变化而导致更细微的变化。红外和11
    DOI:
    10.1039/c2dt32483k
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文献信息

  • The Brønsted-Lowry Reaction Revisited: Glass-Forming Properties of Salts of 1,5-Dimexylbiguanide
    作者:Simão P. Carvalho、Ruiyao Wang、Haotian Wang、Brian Ball、Olivier Lebel
    DOI:10.1021/cg1002435
    日期:2010.6.2
    Ionic molecular glasses can be conveniently prepared by reacting 1,5-dimexylbiguanide with a wide variety of carboxylic and sulfonic acids. A library of 51 salts has been prepared and studied by differential scanning calorimetry, 25 of which readily form glassy phases and do not recrystallize upon heating or standing. The crystal structures of 1,5-dimexylbiguanide and six of its salts have been solved and studied, and show extended hydrogen-bonded networks. Curiously, 1,5-dimexylbiguanide, which is extremely stable toward crystallization, crystallized in a close-packed, regular structure, unlike most related glass-forming compounds. This apparent paradox was probed with density functional theory calculations which revealed the presence of two conformers of similar energy, thus contributing to frustrate crystallization.
  • 1,5-Diarylbiguanides and their nickel(<scp>ii</scp>) complexes
    作者:David A. McMorran、C. John McAdam、Holly van der Salm、Keith C. Gordon
    DOI:10.1039/c2dt32483k
    日期:——
    Both series of complexes were characterised in solution and the solid state. Cyclic voltammetry shows a largely irreversible Ni(II)/Ni(III) oxidation which becomes easier by ca. 70 mV upon ligand deprotonation, with more subtle variations resulting from the changes in aryl ring substituents. Infrared and 1H NMR spectroscopies both provide evidence for ligand deprotonation leading to the chelate ring becoming
    1,5-二芳基双胍,其中的芳基是苯基(HL1),3,5-二甲基苯基(HL2),3,5-二甲氧基苯基(HL3),4-叔丁基苯基(HL4)或4-溴苯基(HL5),已经准备好并进行了特征化。HL3和HL5在结构上已通过X射线晶体学表征,表明它们对双胍采用了预期的互变异构形式。它们在固态时具有广泛的氢键相互作用,涉及双胍NH基团(在HL3的情况下由OCH 3芳基取代基或在HL5的情况下)支撑,Br⋯Br相互作用。的反应HL1-HL4用Ni(BF 4)2给出的类型的配合物[镍(HL)2 ](BF 4)2,而反应HL1-HL4用Ni(BF 4)2和三乙胺得到[Ni(L)2 ]类型的中性配合物,其中双胍配体已在N环氮上去质子化。两种系列的配合物均以溶液和固态为特征。循环伏安法显示出很大程度上不可逆的Ni(II)/ Ni(III)氧化,这种氧化变得容易。配体去质子化后为70 mV,由于芳基环取代基的变化而导致更细微的变化。红外和11
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