(t)BuNCH2CH2N((t)Bu)BNMe2 | 3693-04-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环化合物
• 英文名称: (t)BuNCH2CH2N((t)Bu)BNMe2
• 英文别名: 1,3-ditert-butyl-N,N-dimethyl-1,3,2-diazaborolidin-2-amine
• CAS: 3693-04-7
• 化学式: C₁₂H₂₈BN₃
• 分子量: 225.185
• InChiKey: NSYNXQJPNSJSNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.75
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1,2-双(叔丁基氨基)乙烷 在 triethylamine 作用下， 以 正己烷 为溶剂， 生成 (t)BuNCH2CH2N((t)Bu)BNMe2
  参考文献：
  名称：

  Synthetic, Cyclovoltammetric, and UV-Photoelectron Spectroscopic Studies of 2,3-Dihydro-1H-1,3,2-diazaboroles and 1,3,2-Diazaborolidines

  摘要：

  The oxidation potentials E-ox of a series of 2,3-dihydro-1H-1,3,2-diazaboroles (BuNCH)-Bu-t=CHN(Bu-t)BR (1a-i) and of the corresponding saturated 1,3,2-diazaborolidines 2a (R = NH2)2b (OMe), 2c (Me), 2d (NMe2), 2e (H), 2f (SMe), 2g (SnMe3) 2h (Br), 2i (CN) were determined by cyclovoltammetry in CH2Cl2 solution. The potentials E-ox of the irreversible electrochemical oxidations range from E-ox = -288 mV (1a) to 752 mV (1i). In contrast to this, E-ox of the corresponding diazaborolidines are anodically shifted by 260 mV (1d, 2d) to 752 mV (1b, 2b) and vary from 280 mV (2a) to 1164 mV (2i). Gas-phase photoelectron spectra of representatives of both series of compounds were recorded and assessed by density functional calculations. The first ionization potentials of the 2,3-dihydro-1H-1,3,2-diazaboroles range in the series 1c (7.1 eV) < If (7.3 eV) < 1e = 1h (7.4 eV) < 1i (7.7 eV). They differ by less than 0.3 eV from the first ionization potentials determined for the saturated analogues [1st IP for 2c (7.3 eV) < 2e = 2f (7.4 eV) < 2h (7.7 eV)].

  DOI：

  10.1021/om0580304