(S)-(-)-6-(4-isopropyl-1,4-dimethyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid | 1359736-29-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (S)-(-)-6-(4-isopropyl-1,4-dimethyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid
• 英文别名: 6-[(4S)-1,4-dimethyl-5-oxo-4-propan-2-ylimidazol-2-yl]pyridine-2-carboxylic acid
• CAS: 1359736-29-0
• 化学式: C₁₄H₁₇N₃O₃
• 分子量: 275.307
• InChiKey: BHSRKWNQDUJMTK-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  82.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  甲醇 、 copper(II) choride dihydrate 、 (S)-(-)-6-(4-isopropyl-1,4-dimethyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid 以 甲醇 为溶剂， 以74%的产率得到[Cu[(S)-(-)-6-(4-isopropyl-1,4-dimethyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylate](MeOH)]Cl
  参考文献：
  名称：

  The structures of cobalt(II) and copper(II) complexes derived from 6-(4,5-dihydro-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid

  摘要：

  6-(4-lsopropy1-1,4-dimethyl-4,5-dihydro-1H-imidazol-5-on-2-y1)pyridine-2-carboxylic acid (1) was used for the preparation of three copper(II) complexes, 5-7, and one cobalt(II) complex, 8. The structures of these complexes were studied in the solid phase and in solution by means of X-ray diffraction and mass spectrometry. It was found that all the copper(II) complexes exhibit structures in which the copper atom assumes a distorted tetragonal pyramidal configuration. In solution, the neutral complexes Sand 6 were present as an equilibrium mixture of mononuclear and binuclear forms. In the solid phase, the structures of the complexes differ: complex 5 is monomeric, 6 is polymeric and 7 is a cyclic tetramer. In contrast to that, the cobalt complex 8 was found to be trinuclear, with one cobalt(II) ion being bound covalently with the carboxylic groups of two ligands and assuming an octahedral geometry, while the remaining cobalt atoms are bound coordinatively and their geometries correspond to trigonal bipyramids. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.12.012
• 作为产物：
  描述：

  (S)-6-(4-isopropyl-4-methyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid 在 potassium tert-butylate 、 sodium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 (S)-(-)-6-(4-isopropyl-1,4-dimethyl-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid
  参考文献：
  名称：

  The structures of cobalt(II) and copper(II) complexes derived from 6-(4,5-dihydro-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid

  摘要：

  6-(4-lsopropy1-1,4-dimethyl-4,5-dihydro-1H-imidazol-5-on-2-y1)pyridine-2-carboxylic acid (1) was used for the preparation of three copper(II) complexes, 5-7, and one cobalt(II) complex, 8. The structures of these complexes were studied in the solid phase and in solution by means of X-ray diffraction and mass spectrometry. It was found that all the copper(II) complexes exhibit structures in which the copper atom assumes a distorted tetragonal pyramidal configuration. In solution, the neutral complexes Sand 6 were present as an equilibrium mixture of mononuclear and binuclear forms. In the solid phase, the structures of the complexes differ: complex 5 is monomeric, 6 is polymeric and 7 is a cyclic tetramer. In contrast to that, the cobalt complex 8 was found to be trinuclear, with one cobalt(II) ion being bound covalently with the carboxylic groups of two ligands and assuming an octahedral geometry, while the remaining cobalt atoms are bound coordinatively and their geometries correspond to trigonal bipyramids. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.12.012

文献信息

• The structures of cobalt(II) and copper(II) complexes derived from 6-(4,5-dihydro-1H-imidazol-5-on-2-yl)pyridine-2-carboxylic acid
  作者：Pavel Drabina、Petr Funk、Aleš Růžička、Ján Moncol、Miloš Sedlák

  DOI：10.1016/j.poly.2011.12.012

  日期：2012.2

  6-(4-lsopropy1-1,4-dimethyl-4,5-dihydro-1H-imidazol-5-on-2-y1)pyridine-2-carboxylic acid (1) was used for the preparation of three copper(II) complexes, 5-7, and one cobalt(II) complex, 8. The structures of these complexes were studied in the solid phase and in solution by means of X-ray diffraction and mass spectrometry. It was found that all the copper(II) complexes exhibit structures in which the copper atom assumes a distorted tetragonal pyramidal configuration. In solution, the neutral complexes Sand 6 were present as an equilibrium mixture of mononuclear and binuclear forms. In the solid phase, the structures of the complexes differ: complex 5 is monomeric, 6 is polymeric and 7 is a cyclic tetramer. In contrast to that, the cobalt complex 8 was found to be trinuclear, with one cobalt(II) ion being bound covalently with the carboxylic groups of two ligands and assuming an octahedral geometry, while the remaining cobalt atoms are bound coordinatively and their geometries correspond to trigonal bipyramids. (C) 2011 Elsevier Ltd. All rights reserved.