| 1415424-88-2

• 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
• CAS: 1415424-88-2
• 化学式: C₂₀H₂₄N₂O₃
• 分子量: 340.422
• InChiKey: ZOEUXHOOOHFYQQ-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.66
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  58.64
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  (2S)-2-氨基-3-苯丙酸乙酯 、 4-二甲氨基苯甲酸 在 1-羟基苯并三唑 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 1.0h， 以77%的产率得到
  参考文献：
  名称：

  Concomitant polymorphism in the pseudo-peptide Me2N-pC6H4C(O)-Phe-OEt

  摘要：

  Pseudo-peptide Me2N-pC(6)H(4)C(O)-Phe-OEt (1) exhibits two polymorphic forms which crystallizes in non-centrosymmetric space groups, monoclinic 1m (P2(1)) and orthorhombic 1o (P2(1)2(1)2(1)). Both forms occur concomitantly or as a pure phase depending on the solvent of crystallization. Single crystal X-ray diffraction revealed equivalent two-dimensional layers in both 1m and 10, the different modes of layer stacking are caused by C-H center dot center dot center dot pi interactions specific for each polymorph. Both solid forms are transparent in visible spectral region, with different absorbance patterns in lower UV region. Thermodynamic relations between two polymorphs were unambiguously established using room-temperature competitive slurry experiments, mechanochemistry and heating. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.07.026