nicotinic acid ; compound with copper (I)-bromide | 58201-04-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: nicotinic acid ; compound with copper (I)-bromide
• 英文别名: Nicotinsaeure; Verbindung mit Kupfer(I)-bromid
• CAS: 58201-04-0
• 化学式: BrCu*C₆H₅NO₂
• 分子量: 266.561
• InChiKey: DUFQNRNHVGMPSB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.22
• 重原子数：
  11.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.19
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  烟酸 、 copper(I) bromide 在 NaOH 作用下， 以 水 为溶剂， 以90.2%的产率得到nicotinic acid ; compound with copper (I)-bromide
  参考文献：
  名称：

  A novel three-dimensional copper(I) coordination polymer constructed from a copper–bromide net and nicotinic acid ligands

  摘要：

  The title compound, poly[mu(3)-bromido-(pyridine-3-carboxylato-kappa N) copper(I)], [CuBr(C6H5NO2)](n), is a novel coordination polymer based on a copper-bromide net and nicotinic acid ligands. The asymmetric unit contains one copper(I) ion, one bromide ligand and one nicotinic acid ligand, all on general positions. The Cu-I atom is tetrahedral and coordinated by three bridging Br atoms and the N atom from the nicotinic acid ligand. The Cu-Br units form alternating six-membered chair-patterned rings in net-like layers. The attached nicotinic acid units point alternately up and down. The layers are assembled into a three-dimensional network via intermolecular O-H center dot center dot center dot O and C-H center dot center dot center dot Br hydrogen-bonding interactions.

  DOI：

  10.1107/s0108270108043400