2-{(dibutylboryloxy)(butyl)borylamino}-4-methylpyridine | 133652-04-7

• 英文名称: 2-{(dibutylboryloxy)(butyl)borylamino}-4-methylpyridine
• CAS: 133652-04-7
• 化学式: C₁₈H₃₄B₂N₂O
• 分子量: 316.103
• InChiKey: ISEQPHGNNWCJOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  2-氨基-4-甲基吡啶 、 dibutyl borinic anhydride 以 neat (no solvent) 为溶剂， 以62%的产率得到2-{(dibutylboryloxy)(butyl)borylamino}-4-methylpyridine
  参考文献：
  名称：

  Molecular and crystal structure of the intracomplex 2-[(dibutylboryloxy)(Butyl) borylamino]-4-methylpyridine with boron atoms of differing hybridization in the chelate ring

  摘要：

  X-ray diffraction has been used to establish the crystalline and molecular structure of the intracomplex 2-[(dibutylboryloxy)(butyl)borylamino]4-methylpyridine. In the crystal, the molecule forms weak intermolecular N(H)...O hydrogen bonds. The bicyclic portion of the molecule is nearly planar. From the bond lengths in the ring, which incorporates boron atoms of differing hybridization (sp3 and sp2), it follows that delocalization of electron density extends only over the amidine fragment. Quantum chemical calculations (MO LCAO, version CNINDO/2) show that the electron density at the endocyclic nitrogen of the aminopyridine system coordinated with boron is lower than that at the endocyclic nitrogen of the aminopyridine.

  DOI：

  10.1007/bf00959649