L-asparagine ; Dg-tartrate | 108590-03-0

• 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: L-asparagine ; Dg-tartrate
• 英文别名: L-asparagine L-tartaric acid
• CAS: 108590-03-0
• 化学式: C₄H₆O₆*C₄H₈N₂O₃
• 分子量: 282.207
• InChiKey: VUQLQQUOWICYCJ-SAFJVNOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.85
• 重原子数：
  19.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  221.47
• 氢给体数：
  7.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  L-酒石酸 、 L-asparagine monohydrate 以 水 为溶剂， 生成 L-asparagine ; Dg-tartrate
  参考文献：
  名称：

  Physico chemical properties of l-asparagine l-tartaric acid single crystals: A new nonlinear optical material

  摘要：

  L-asparagine L-tartaric acid single crystals of size 14 mm x 12 mm x 5 mm were grown. The morphology was recorded during its live growth process using inverted microscope. Structural confirmation of grown crystals was done by powder X-ray diffraction. The grown crystals are optically transparent. The Highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap was obtained using the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) level of theoretical calculations. The dipole moment calculated by RHF is 5.1716 D and by B3LYP is 2.8302 D. The calculated gas phase polarizability is 16.63791 angstrom(3). (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.08.086