(S)-1-phenylethan-1-amine 2-phenylacetate | 1597649-84-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (S)-1-phenylethan-1-amine 2-phenylacetate
• CAS: 1597649-84-7
• 化学式: C₈H₈O₂*C₈H₁₁N
• 分子量: 257.332
• InChiKey: DXJUZOYIZAZVSV-FJXQXJEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.02
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  63.32
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  苯乙酸 、 (S)-(-)- α-甲基苄胺 以 甲醇 为溶剂， 生成 (S)-1-phenylethan-1-amine 2-phenylacetate
  参考文献：
  名称：

  Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies

  摘要：

  A crystal engineering approach assisted by Cambridge Structural Database (CSD) analyses was adopted in synthesizing a new series of primary ammonium monocarboxylate (PAM) salts derived from variously substituted phenylacetic acid (PA) and chiral amines (R)- and (S)-1-phenylethyl amines (PEA) with the aim of ascertaining an asymmetric one-dimensional (1D) PAM synthon (designated as synthon W) over the other symmetric possibility (synthon X). Characterization of 32 such PAM salts by single crystal X-ray diffraction (SXRD) revealed the exclusive formation of synthon W. The results suggested that the chiral ammonium components must have played a crucial role in generating exclusive formation of synthon W. Interestingly, about 28% of the PAM salts thus synthesized herein displayed gelation ability thereby emphasizing the role of 1D PAM synthon W in gelation.

  DOI：

  10.1021/cg401863s