2,5,8,9-Tetraza-1lambda5-phosphabicyclo[3.3.3]undecane 1-oxide | 130761-23-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• 英文名称: 2,5,8,9-Tetraza-1lambda5-phosphabicyclo[3.3.3]undecane 1-oxide
• 英文别名: 2,5,8,9-tetraza-1λ5-phosphabicyclo[3.3.3]undecane 1-oxide
• CAS: 130761-23-8
• 化学式: C₆H₁₅N₄OP
• 分子量: 190.185
• InChiKey: IKDXVYNKSDZVAD-UHFFFAOYSA-N

物化性质

• 沸点：
  298.4±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  56.4
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 在 氧气 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以100%的产率得到2,5,8,9-Tetraza-1lambda5-phosphabicyclo[3.3.3]undecane 1-oxide
  参考文献：
  名称：

  The "anomalous" basicity of P(NHCH2CH2)3N relative to P(NMeCH2CH2)3N and p(NBzCH2CH2)3N: a chemical consequence of orbital charge balance?

  摘要：

  DOI：

  10.1021/ja00181a070

文献信息

• Synthesis and structural features of new sterically hindered azaphosphatrane systems: ZP(RNCH2CH2)3N
  作者：X Liu、Y Bai、J.G Verkade

  DOI：10.1016/s0022-328x(98)01180-2

  日期：1999.6

  The synthesis of [ZP(RNCH2CH2)(3)N]CF3SO3 wherein Z = H+ and R = SiMe3 (1f), SiEt3 (1g), SiPh3 (1h), SiPh2Me (1i) and Li (Ij), are reported along with that of 2f wherein Z = 1p and R = SiMe3. Also described are the transformations of 1j to 1f-i, 2f to OP(Me3SiNCH2CH2)(3)N (3b), 5 to 3b, and 2f to SP(Me3SiNCH2CH2)(3),N (3a). The structures of 2f and 3a determined by X-ray means are also presented. Compound 2f displays a bridgehead-bridgehead distance of 3.360(7) Angstrom while that in 3a is 3.152(7) Angstrom. The smaller distance in the latter by ca. 0.1 Angstrom is attributed to the wider NPN bond angle by ca. 5 degrees in 3a. VT P-31-NMR studies revealed no evidence for transannulation or tautomerism in 3b. (C) 1999 Elsevier Science S.A. All rights reserved.
• The "anomalous" basicity of P(NHCH2CH2)3N relative to P(NMeCH2CH2)3N and p(NBzCH2CH2)3N: a chemical consequence of orbital charge balance?
  作者：M. A. H. Laramay、John G. Verkade

  DOI：10.1021/ja00181a070

  日期：1990.12