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The Kemp elimination reaction is the most widely used in the de novo design of new enzymes. The effect of two different kinds of electric fields in the reactions of acetate as a base with benzisoxazole and 5-nitrobenzisoxazole as substrates have been theoretically studied. The effect of the solvent reaction field has been calculated using the SMD continuum model for several solvents; we have shown that solvents inhibit both reactions, the decrease of the reaction rate being larger as far as the dielectric constant is increased. The diminution of the reaction rate is especially remarkable between aprotic organic solvents and protic solvents as water, the electrostatic term of the hydrogen bonds being the main factor for the large inhibitory effect of water. The presence of an external electric field oriented in the direction of the charge transfer (z axis) increases it and, so, the reaction rate. In the reaction of the nitro compound, if the electric field is oriented in an orthogonal direction (x axis) the charge transfer to the NO2 group is favored and there is a subsequent increase of the reaction rate. However, this increase is smaller than the one produced by the field in the z axis. It is worthwhile mentioning that one of the main effects of external electric fields of intermediate intensity is the reorientation of the reactants. Finally, the implications of our results in the de novo design of enzymes are discussed.

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UV irradiation of 3-amino-1,2-benzisoxazole isolated in an argon matrix leads to the formation of an amino-spiro-2H-azirine. The amino-spiro-2H-azirine was found to photoisomerize back to 3-amino1,2-benzisoxazole and also to a 1H-diazirine, which isomerizes to a carbodiimide. All the reported species were characterized experimentally by IR spectroscopy and confirmed by comparison with theoretical IR spectra. The discovery of the transformation of an amino-spiro-2H-azirine into a 1H-diazirine is unprecedented in the chemistry of reactive intermediates. (C) 2016 Elsevier Ltd. All rights reserved.

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Benzisoxazole – Wikipedia,
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Methylation of 2,1-benzisoxazole 4,5-dione 4-oxime 2 using dimethyl sulfate in DMF and in the presence of potassium carbonate gave a substantial yield of isoxazolo[3,4-e][2,1]benzisoxazole 4 by an unexpected cyclization reaction of the O-methylation product 3. (C) 2002 Elsevier Science Ltd. All rights reserved.

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3-Ethyl ester- (1) and 3-carboxylic acid-isoxazole (2) derivatives of an antiviral drug analogue WIN 61893 were synthesized and characterized by X-ray crystallography and NMR spectroscopy. Crystallization experiments afforded two polymorphic structures for the ethyl ester derivative and two solvate structures for the carboxylic acid derivative based on their ability to form intermolecular hydrogen bonding interactions with the solvent molecules. The conformations of the derivatives depended greatly on the orientation of the planar isoxazole and phenyl-oxadiazole ring systems with respect to one another and were found to take up perpendicular, linear or tilted conformations. The carboxylic acid derivative was furthermore observed to undergo isoxazole ring cleavage by decarboxylation in DMSO solution and transforming into a beta-keto nitrile ring-opening product over several days, whereas, the isoxazole ring of the ethyl ester derivative was not affected.

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The effects of pH, buffer concentration and temperature on conversion rate of potassium oxime-O-sulfonates of 2-hydroxybenzaldehyde and 2-hydroxyacetophenone to benzisoxazole or 2-methylbenzoxazole, respectively, were examined. The mechanisms of both reactions have been proposed.

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Base-promoted benzannulation of conjugated N-sulfonylhydrazones and 3-formylchromones for the synthesis of diverse biaryl sulfones is described. The approach facilitates new C-C and C-S bond formation via the cascade diazo formation/Michael addition/ring opening/denitrogenative sulfonylation/intramolecular cycloaddition/dehydration and introduces diverse functional groups onto biaryl sulfones. The synthesized compounds are converted to aryl sulfones bearing bioactive benzisoxazole and benzofuran frameworks. Moreover, the synthesized biaryl sulfones possess potent turn-on fluorescence sensing and UV absorbance properties.

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A tailor-made catalytically active polymer catalyzing the benzisoxazole isomerization is described. Kinetic studies carried out in water/ethanol (3:1, v/v) at room temperature, showed a rate acceleration (k(MIP)/k(control)) of 7.2-fold compared to the control polymer. The imprinted polymer exhibits Michaelis-Menten kinetics with a K-m of 0.484 mM and a k(cat) of 0.205 min(-1). Compared with the uncatalyzed reaction, a rate enhancement ((k(cat)/K-m)/k(uncat)) of 4 x 10(4) fold was obtained. Substrate selectivity, accessible binding site analysis, dissociation constant determination, and inhibition study were also performed.

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Chemical Research Letters, May 2021. In classical electrochemical theory, both the electron transfer rate and the adsorption of reactants at the electrode control the electrochemical reaction. In an article, author is Liu, XC, once mentioned the application of 4246-51-9, Name is 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), molecular formula is C10H24N2O3, molecular weight is 220.3092, MDL number is MFCD00059850, category is benzisoxazole. Now introduce a scientific discovery about this category, Recommanded Product: 4246-51-9.

A tailor-made catalytically active polymer catalyzing the benzisoxazole isomerization is described. Kinetic studies carried out in water/ethanol (3:1, v/v) at room temperature, showed a rate acceleration (k(MIP)/k(control)) of 7.2-fold compared to the control polymer. The imprinted polymer exhibits Michaelis-Menten kinetics with a K-m of 0.484 mM and a k(cat) of 0.205 min(-1). Compared with the uncatalyzed reaction, a rate enhancement ((k(cat)/K-m)/k(uncat)) of 4 x 10(4) fold was obtained. Substrate selectivity, accessible binding site analysis, dissociation constant determination, and inhibition study were also performed.

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Benzisoxazole – Wikipedia,
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New discoveries in chemical research and development in 2021.Safety of 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction. 4246-51-9, Name is 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), molecular formula is C10H24N2O3. In an article, author is Sivala, Munichandra Reddy,once mentioned of 4246-51-9.

A new class of phosphoramidate derivatives of 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole were synthesized in good to excellent yields (78-96%) by an in situ, three-step process. All the synthesized molecules were evaluated for anti-bacterial and anti-fungal activities using in vitro and in silico methods. The results revealed that the compounds 4b, 4d, 4h, 4i, and 4j exhibited the most promising anti-bacterial activity against S. aureus, B. subtilis, K. pneumoniae, S. typhi and P. mirabilis and anti-fungal activity against A. niger and A. flavus when compared with the standard drugs Norfloxacin and Nystatin at concentrations of 25, 50, 75 and 100 mu g/mL. The rest of the title compounds have shown moderate activity against all the bacterial and fungal strains. Molecular docking studies revealed that the synthesized compounds have exhibited significant binding modes with high dock scores ranging from -7.2 to -9.5 against 3V2B protein when compared with the standard drugs Norfloxacin (-5.8) and Nystatin (-6.6) respectively. Hence, it is suggested that the synthesized phosphoramidate derivatives of 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole will stand as the promising antimicrobial drug candidates in future.

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Chemical Research Letters, May 2021. In heterogeneous catalysis, catalysts provide a surface to which reactants bind in a process of adsorption. 4246-51-9, Name is 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), molecular formula is C10H24N2O3, Recommanded Product: 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), belongs to benzisoxazole compound, is a common compound. In a patnet, author is Uto, Yoshikazu, once mentioned the new application about 4246-51-9.

Introduction: Benzisoxazoles represent a class of heterocyclic compounds of great importance for the preparation of biologically active compounds. Benzisoxazoles are an important structure and some benzisoxazole-based medicines have been approved for human clinical use, including atypical antipsychotics (risperidone, paliperidone and iloperidone) and an anticonvulsant (zonisamide). Areas covered: This review puts emphasis on the recent progress in therapeutically attractive benzisoxazole derivatives especially 1,2-benzisoxazoles, which were published in the patent literature between 2009 and 2014. As for the class of medicines, the main focus is on atypical antipsychotics and potential therapeutic treatments for other CNS disorders. This review also covers the examples of benzisoxazole-based kinase inhibitors. Moreover, novel benzisoxazoles with significant therapeutic interest are also mentioned. Expert opinion: More recent examples of structural modification of existing drugs led to the discovery of some promising benzisoxazoles for antipsychotic use. The design of multi-target ligands is important for the manipulation of pharmacological properties and safety profiles for the use of antipsychotics. Benzisoxazoles have been widely used as pharmacophores in the search for novel drug candidates in a variety of therapeutic area. It is fair to assume that the wide and frequent use of benzisoxazoles in drug discovery and development will continue into the future.

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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics