O,O-dipropyl [1-hydroxy-3-(dimethylamino)-2,2-dimethylpropyl]thionophpsphonate | 1313281-53-6

• 分子结构分类: 有机化合物 - 有机磷化合物
• 英文名称: O,O-dipropyl [1-hydroxy-3-(dimethylamino)-2,2-dimethylpropyl]thionophpsphonate
• CAS: 1313281-53-6
• 化学式: C₁₃H₃₀NO₃PS
• 分子量: 311.426
• InChiKey: IEXMDJYZFDFNLS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.06
• 重原子数：
  19.0
• 可旋转键数：
  10.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  41.93
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-二甲基氨基-2,2-二甲基丙醛 、 dipropyl thiophosphite 以79%的产率得到O,O-dipropyl [1-hydroxy-3-(dimethylamino)-2,2-dimethylpropyl]thionophpsphonate
  参考文献：
  名称：

  Synthesis and properties of O,O-dialkyl [1-hydroxy-3-(dialkylamino)-2,2-dimethylpropyl]phosphonates

  摘要：

  O,O-Dialkyl [1-hydroxy-3-(dialkylamino)-2,2-dimethylpropyl]phosphonates were prepared for the first time. By means of NMR H-1, IR spectroscopy and quantum-chemical calculations the presence in them of various H-bonds was established. In the crystalline state P=OaEuro broken vertical bar HO intermolecular hydrogen bonds favor the formation of cyclic dimer associates D (P=O). In the liquid state and concentrated solutions P=OaEuro broken vertical bar HO and NaEuro broken vertical bar HO intermolecular hydrogen bonds cause the formation of cyclic dimer associates D (P=O) and D-N, and intramolecular hydrogen bonds provide the existence of different conformations of the monomer form MN, the most stable among them with the non-strained six-membered aEuro broken vertical bar NCCCOHaEuro broken vertical bar ring.

  DOI：

  10.1134/s1070363211040050