urea adipic acid | 78733-70-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: urea adipic acid
• 英文别名: Hexanedioic acid;urea
• CAS: 78733-70-7
• 化学式: CH₄N₂O*C₆H₁₀O₄
• 分子量: 206.199
• InChiKey: OXIHQOPYDWITFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.26
• 重原子数：
  14.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  143.71
• 氢给体数：
  4.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  己二酸 、 尿素 以 正庚烷 、 水 为溶剂， 以80 %的产率得到urea adipic acid
  参考文献：
  名称：

  一种共晶的制备方法

  摘要：

  本发明公开了一种共晶的制备方法，包括如下步骤：将不良溶剂与良溶剂混合以后，加入固体反应物和共晶形成物混悬，得共晶。相比于混悬法，本发明共晶的制备方法，可以获得更纯和更高产率的共晶，能有效抑制溶剂化物的生成，且适用性广泛，既可以适用于毫克级规模的共晶筛选、克级规模的共晶样品制备，又适用于千克级规模的共晶中试生产。

  公开号：

  CN117383998A

文献信息

• Growth and characterization of a single crystal of Urea Adipic acid (UAA) – A third order nonlinear optical material
  作者：A. Shanthi、C. Krishnan、P. Selvarajan

  DOI：10.1016/j.saa.2013.11.067

  日期：2014.3

  An organic single crystal of Urea Adipic acid (UAA) was successfully grown in methanol solvent by slow solvent evaporation technique at room temperature (30 degrees C). The structure of grown crystal was elucidated from the X-ray diffraction study and it belongs to monoclinic system with centrosymmetric space group P2(1)/c. The optical transmission spectrum of UAA has been recorded and its theoretical calculations were carried out to determine the linear optical constants such as linear absorption coefficient, extinction coefficient, refractive index and reflectance etc. The third-order nonlinearities of UAA crystal have been investigated by Z-scan method. The values of nonlinear refractive index (n(2)), the absorption coefficient (beta) and third-order nonlinear susceptibility (chi((3))) are found to be the order of 0.96 x 10(-10) cm(2)/W, 1.248 x 10(-4) cm/W and 6.44 x 10(-8) esu respectively. Fourier Transform Infra Red and Raman spectroscopy studies reveal the intermolecular interactions present in the UAA sample. The dielectric and mechanical measurements of the title compound are also reported. (C) 2013 Elsevier B.V. All rights reserved.
• Co-crystals of urea and hexanedioic acid with third-order nonlinear properties: An experimental and theoretical enquiry
  作者：S. Jeeva、S. Muthu、Renjith Thomas、BR. Raajaraman、G. Mani、G. Vinitha

  DOI：10.1016/j.molstruc.2019.127237

  日期：2020.2

  Urea-adipic acid (UHA) co-crystal was synthesized and harvested at room temperature by the slow evaporation method. The single X-Ray diffraction of the crystal system and its lattice parameters of the UHA co-crystal were determined. The functional nature of the compound was analyzed using FT-IR and FT-Raman spectra. By the UV-Vis spectrum, the optical transmission property was estimated and the mechanical stability was found by Vickers microhardness experiment. Further, the thermal stability and melting point was studied by TG/DSC methods. In the range of frequencies 50 Hz -5 MHz at different temperatures 313 K, 333 K, 353 K, and 373 K the crystal dielectric behavior has been observed. Fluorescence study and lifetime-resolved decay computation were also performed. The SEM picture rendered the surface morphology of UHA crystal. The structural properties of the UHA crystal were computed utilizing the CAM-B3LYP method and 6-311++G(d,p) basis set and found agreeable with the experiment data (XRD). The linear polarizability (alpha) and hyperpolarizability (beta) of first-order have also been determined. The HOMO and LUMO (bandgap) energies, molecular electrostatic potential and Non-linear optics (NLO) explain the chemical activity of the UHA confirming the advantage of the material. The UHA nonlinear optical characteristics of third-order have been analyzed by the Z-scan technique. (C) 2019 Elsevier B.V. All rights reserved.