amino(2-(propan-2-ylidene)hydrazinyl)methaniminium picrate | 90973-61-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: amino(2-(propan-2-ylidene)hydrazinyl)methaniminium picrate
• 英文别名: APHMP；isopropylidenamino-guanidine; picrate；Isopropylidenamino-guanidinium(1+)-picrat；Isopropylidenamino-guanidin; Picrat；Isopropylidenamino-guanidinium-picrat
• CAS: 90973-61-8
• 化学式: C₄H₁₀N₄*C₆H₃N₃O₇
• 分子量: 343.256
• InChiKey: XPNPCMIJYSGWAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.98
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  223.91
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  苦味酸 、 2-(1-methylethylidene)hydrazinecarboximidamide 以 水 为溶剂， 反应 3.0h， 生成 amino(2-(propan-2-ylidene)hydrazinyl)methaniminium picrate
  参考文献：
  名称：

  Structural, computational and Hirshfeld surface analysis of a proton transfer crystal, amino (2-(propan-2-ylidene) hydrazinyl) methaniminium picrate

  摘要：

  Single crystals of amino (2-(propan-2-ylidene) hydrazinyl) methaniminium picrate (APHMP) were grown and crystallized at room temperature by slow evaporation-solution growth technique. The structure of the APHMP was confirmed by single crystal X-ray diffraction analysis and various spectroscopic techniques like FT-IR, H-1 and C-13 NMR. The optical quality of the crystal was evaluated through UV-vis absorption, UV-vis-NIR transmittance, photoluminescence. The compound was thermally stable up to 203 degrees C. The molecular structure was optimized using B3LYP method using 6-311G(d,p) basis set. The energy gap between HOMO and LUMO in APHMP is 3.46 eV. (C) 2018 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2018.06.021