甘氨酸磷酸盐 | 71295-98-2

• 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
• 中文名称: 甘氨酸磷酸盐
• 中文别名: 环己基(乙基)氨基甲硫杂S-酸
• 英文名称: triglycine phosphate
• 英文别名: Glycinium dihydrogenphosphate；carboxymethylazanium;dihydrogen phosphate
• CAS: 71295-98-2
• 化学式: 3C₂H₅NO₂*H₃O₄P
• 分子量: 323.197
• InChiKey: YBPUBXQZBUQACE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  141
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  聚甘氨酸 在 磷酸 作用下， 以 水 为溶剂， 生成 甘氨酸磷酸盐
  参考文献：
  名称：

  Twisted intra-molecular charge transfer investigations of semiorganic triglycine phosphate single crystal for non linear optical applications

  摘要：

  NLO materials are gaining importance in technologies such as optical communication, optical computing and dynamic image processing. Many NLO crystals grown by mixing amino acids with various organic and inorganic acids have been reported in the literature. Hence, glycine mixed semi-organic material will be of special interest as a fundamental building block to develop many complex crystals with improved NLO properties. A semi organic Single crystal of Triglycine Phosphate (TGP) which was grown and spectral analysis have been using FTIR and Raman spectral analysis. Natural Bond Orbital Analysis and the atomic natural charges are also predicted. HOMO LUMO energy gap value suggests the possibility of charge transfer within the molecule. (C) 2017 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2017.05.060