181289-15-6Relevant articles and documents
Y-shaped potential third-order nonlinear optical material-3-(2-amino-2-oxoethyl)-5-methyl hexanoic acid: An analysis of structural, spectroscopic and docking studies
Poojith, Nuthalapati,Potla, Krishna Murthy,Osório, Francisco A. P.,Valverde, Clodoaldo,Vankayalapati, Suneetha,Suchetan,Raja
, p. 18185 - 18198 (2020/11/13)
The present work reports an analysis of the structure, spectroscopic signatures, nonlinear optical properties and docking studies of synthesized 3-(2-amino-2-oxoethyl)-5-methylhexanoic acid (abbreviated as AOEMHA) with the empirical formula C19H17NO3. The structure in the solid state determined by the single crystal X-ray diffraction technique revealed that AOEMHA is Y-shaped with the methine carbon atom acting as a junction point. The dihedral angles between the three segments forming the Y-shaped structure are 77.7(3)°, 86.2(9)° and 19.9(2)°. In the crystal structure, the O-H?O and N-H?O hydrogen bonded chains result in an infinite two-dimensional architecture parallel to the ac-plane. Intermolecular interactions were further visualized and topologically analyzed (using the quantum theory of atoms in molecules) with the support of the Crystal Explorer and Multiwfn program. The reactivity parameters (the frontier molecular orbital, molecular electrostatic surface potential, atomic charges and Fukui function) and topological studies (localized orbital locator and electron localization function) were also estimated for the investigated compound. For hydrogen and all the other single acyclic bonds, bond dissociation energy calculations have been performed to assess the possible degradation properties by the autoxidation mechanism. The linear refractive index and the third-order nonlinear susceptibility (χ(3)) are calculated as a function of the electric field frequency by using the supermolecule approach (SM) at the DFT/CAM-B3LYP/aug-cc-pVTZ level for analyzing the nonlinear optical properties in a simulated crystalline environment. The χ(3) value for the AOEMHA crystal at ω = 0.086 a.u. is significant when compared to experimental results from other organic crystals which demonstrate the opportunities for the AOEMHA crystal as a nonlinear optical (NLO) material. Molecular docking studies were performed with AKR1C3 inhibitors for the AOEMHA compound. This journal is
Pregregregabalin intermediate mother liquor and method for recycling wastewater
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Paragraph 0032-0049, (2020/09/23)
The invention provides a preparation method for mechanically applying Pregabalin 3-isobutyl-glutarate monoamide intermediate mother liquid and waste water. The method comprises the following steps: (1) dropwise adding 3-isobutyl glutaric anhydride into stronger ammonia water with the mass fraction of 25-28%, and carrying out insulation reaction; (2) adding reclaimed waste water into the system, and then dropwise adding acid slowly into the system to adjust the pH value to be 2.0-3.0; (3) adding the mother liquid into the system, extracting with an organic solvent for layering, and then carrying out reduced pressure distillation on an organic layer; and (4) cooling to 5-15 DEG C within 2-3 hours, crystallizing, insulating for 1.5-2 hours, carrying out suction filtration, preserving suction filtration mother liquid, and baking filter cakes, thereby obtaining the target product 3-isobutyl-glutarate monoamide. The method provided by the invention has the advantages that the operation is simple, and the ammonolysis yield is effectively improved; before the ammonolysis mother liquid is mechanically applied, the yield is generally 70-85%; and after the ammonolysis mother liquid is mechanically applied, the yield can reach 99.0-102.0%, so that the productivity is effectively enlarged, and the cost of industrial production is lowered.
Method for synthesizing optically pure (R)-3-carbamoymethyl-5-methylhexanoic acid
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Paragraph 0019; 0021; 0026; 0028; 0033, (2019/09/14)
The invention relates to the technical field of fine chemical engineering production and in particular discloses a method for synthesizing optically pure (R)-3-carbamoymethyl-5-methylhexanoic acid. The method comprises the following steps: 1, synthesizing 2-cyano-5-methyl-2-ene ethyl hexanoate; 2, synthesizing 3-isobutyl-2-cyano-4-ethoxycarbonyl-ethyl glutarate; 3, synthesizing 3-isobutylglutaricanhydride; 4, synthesizing (+/-)-3-carbamoymethyl-5-methylhexanoic acid; and 5, synthesizing the (R)-3-carbamoymethyl-5-methylhexanoic acid. According to the method disclosed by the invention, the defects in the prior art are overcome, and the provided synthetic method is low in raw material cost, high in reaction speed, simple and feasible, is suitable for large-scale industrial production and has very high economic benefits.