sodium salt of isoquinolinecarboxylic acid | 57596-03-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: sodium salt of isoquinolinecarboxylic acid
• 英文别名: Sodium;isoquinoline-1-carboxylate
• CAS: 57596-03-9
• 化学式: C₁₀H₆NO₂*Na
• 分子量: 195.153
• InChiKey: GLCNHODEOZXREY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  sodium salt of isoquinolinecarboxylic acid 、 zinc(II) chloride 以 水 为溶剂， 生成 bis(isoquinolinecarboxylato)zinc(II)
  参考文献：
  名称：

  Bis(isoquinoline-1-carboxylato-κ²O,N)(1,10-phenanthroline-κ²N,N′)zinc(II) dimethylformamide sesquisolvate

  摘要：

  The asymmetric unit of the title compound, [Zn(C10H6NO2)(2)-(C12H8N2)].1.5C(3)H(7)NO, contains one monomeric zinc complex and 1.5 disordered dimethylformamide solvate molecules. The Zn atom is coordinated to one 1,10-phenanthroline ligand and to two isoquinolinecarboxylate anions (IQC(-)) via their N and O atoms. The complex exhibits a distorted octahedral geometry around the Zn-II atom, with the apical positions occupied by the O atoms of the IQC(-) ligands. The Zn atom lies 0.049 (1) Angstrom out of the basal plane. The crystal packing is characterized by several hydrogen bonds.

  DOI：

  10.1107/s0108270102001932