1-butyl-1-azonia-3,5-diaza-7-phosphaadamantyl bromide | 1134191-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪烷类
• 英文名称: 1-butyl-1-azonia-3,5-diaza-7-phosphaadamantyl bromide
• 英文别名: 1-(n-butyl)-1-azonia-3,5-diaza-7-phosphaadamantane bromide
• CAS: 1134191-19-7
• 化学式: Br*C₁₀H₂₁N₃P
• 分子量: 294.175
• InChiKey: KMDZLTCPURWOSU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.52
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-butyl-1-azonia-3,5-diaza-7-phosphaadamantyl bromide 、 sodium 3-(diphenylphosphanyl)benzenesulfonate 以 水 为溶剂， 以64%的产率得到1-butyl-1,3,5-triaza-7-phosphaadamantan-1-ium 3-(diphenylphosphaneyl)benzenesulfonate
  参考文献：
  名称：

  Two in one: Charged tertiary phosphines held together by ionic or covalent interactions as bidentate phosphorus ligands for synthesis of half-sandwich Ru(II)-complexes

  摘要：

  Ion pairs consisting of N-substituted derivatives of 1,3,5-triaza-7-phosphaadamantane (pta-R; R = benzyl, butyl, hexyl) as cations and monosulfonated triphenylphosphine (mtppms) as anion were synthesized and characterized (including X-ray diffraction, too). These ion pairs act as bidentate phosphorus ligands in reactions with [(eta(6)-C10H14)RuCl2](2), yielding mononuclear or dinuclear half sandwich Ru(II) complexes. Bisphosphine 3 of good water-solubility was synthesized in reaction of pta with 1,4-bis(chloromethyl)benzene and used for the synthesis of the water-soluble dinuclear complex [{(eta(6)-C10H14)RuCl2)(2)(mu-3)]Cl-2. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.05.008
• 作为产物：
  描述：

  正溴丁烷 、 1,3,5-三氮杂-7-磷杂金刚烷 以 neat (no solvent) 为溶剂， 反应 4.0h， 以94%的产率得到1-butyl-1-azonia-3,5-diaza-7-phosphaadamantyl bromide
  参考文献：
  名称：

  Solvent-free N-alkylation of 1,3,5-triaza-7: phospha-adamantane (PTA)

  摘要：

  1,3,5-triaza-7-phosphaadamantane was alkylated under solvent-free conditions with CH3I, CH3-(CH2)(3)-Br, Br-(CH2)(4)-Br, OH-CH2-CH2Br, and CH3CH2OOCCH2Br in a planetary ball mill with yields over 90%. Due to spontaneous resolution, both 1-(2-ethoxy-2-oxoethyl)-3,5-diaza-1-azonia-3,5-diaza-7-phosphaadamantane bromide (4) and (4-bromobutyl)-1-azonia-3,5-diaza-7-phosphaadamantane bromide (5) were obtained in the solid state as conglomerates of enantiomorphic crystals.[GRAPHICS].

  DOI：

  10.1080/10426507.2018.1539993