glycine-glutaric acid | 65881-95-0

• 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: glycine-glutaric acid
• 英文别名: 2-Aminoacetic acid;pentanedioic acid；2-aminoacetic acid;pentanedioic acid
• CAS: 65881-95-0
• 化学式: C₂H₅NO₂*C₅H₈O₄
• 分子量: 207.183
• InChiKey: KCTAJDZOYGHWEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  142
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  戊二酸 、 聚甘氨酸 以 水 为溶剂， 生成 glycine-glutaric acid
  参考文献：
  名称：

  Synthesis, growth, crystal structure and characterization of a new organic material: Glycine glutaric acid

  摘要：

  Glycine glutaric acid, a new organic compound has been synthesized and good quality single crystals were grown by slow evaporation technique. The structure of the grown crystal was elucidated by using single crystal XRD. The presence of the functional groups was confirmed by using FT-IR spectroscopy. The optical transparency was studied by using UV-vis spectrophotometer and it was found that the crystal is having high optical transparency. The thermal stability of the crystal was studied by using thermo-gravimetric and differential thermal analyses and found that it is stable up to 150 degrees C. The room temperature dielectric studies were also carried out over the wide frequency range: 10 mHz to 10 MHz. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2010.11.026

文献信息

• On the ground and excited state of glycine–glutaric acid: A new organic material
  作者：Mohd. Shkir、Haider Abbas

  DOI：10.1016/j.saa.2014.02.006

  日期：2014.5

  In current work, the experimental and theoretical investigation on glycine-glutaric acid (GGA) has been reported. Single crystals of GGA were grown by slow evaporation solution technique in an aqueous solution. Crystal structure and lattice parameters of GGA were confirmed by powder X-ray diffraction analysis. The ground and excited state properties of GGA were obtained within the framework of density functional theory. The calculated infrared spectrum and the S-0 -> S-1 transition energy were compared with the earlier reported experimental results and found in good agreement. HOMO-LUMO energy gap was calculated by using RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. Dipole moment of GGA obtained by RHF and B3LYP was found 11.84 and 10.87 D respectively. (C) 2014 Elsevier B.V. All rights reserved.