Day: May 28, 2021

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 Guo, Jian, once mentioned the application of 536-66-3, Name is 4-Isopropylbenzoic acid, molecular formula is C10H12O2, molecular weight is 164.2011, MDL number is MFCD00002564, category is benzisoxazole. Now introduce a scientific discovery about this category, Category: Benzisoxazole.

1. ETX0914 is a novel bacterial topoisomerase inhibitor that has a novel mode-of-inhibition and is in clinical development for the treatment of infections caused by Neisseria gonorrhoeae. 2. The in vitro biotransformation studies of ETX0914 using mouse, rat, dog and human hepatocytes showed moderate intrinsic clearance in mouse and rat and low intrinsic clearance in dog and human. 3. Following intravenous administration of [C-14]-ETX0914 in rats, the mean recovery of administered dose in urine, bile and feces was approximately 15%, 55% and 24%, respectively. Unchanged ETX0914 recovered in urine and bile was less than 5% of the dose, indicating that ETX0914 underwent extensive metabolism in rats. Metabolites M1, M2, M4, M6 and M12 detected in both rat and mouse urine samples were not detected in mouse urine when predosed with 1-aminobenzotriazole, indicating that these metabolites were cytochrome P450 mediated products. The major fecal metabolites observed in rats were not formed when ETX0914 was incubated with fresh feces from germ free rats under sterile condition or in incubations with rat intestinal microsome and cytosol, suggesting that most likely ETX0914 was directly excreted into gut lumen where metabolites were formed as intestinal microflora-mediated products. The major sites of metabolism by CYP enzymes were in the morpholine and oxazolidinone rings while it was benzisoxazole reduction with the gut microflora.

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

New Advances in Chemical Research in 2021. Irreversible inhibitors are therefore the equivalent of poisons in heterogeneous catalysis. 557-59-5, Name is Tetracosanoic acid, molecular formula is C24H48O2, Formula: https://www.ambeed.com/products/557-59-5.html, belongs to benzisoxazole compound, is a common compound. In a patnet, author is Sulikowski, Daniel, once mentioned the new application about 557-59-5.

Diethyl alpha-(o-nitroaryl)benzylphosphonates readily available via ONSH reaction upon treatment with base undergo cyclization leading to 3-phenyl-2,1-benzisoxazole in high yields. Possible route for this transformation is discussed.

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

Chemical Research Letters, May 2021. In heterogeneous catalysis, catalysts provide a surface to which reactants bind in a process of adsorption. 6108-17-4, Name is Lithium acetate dihydrate, molecular formula is C2H7LiO4, Application In Synthesis of Lithium acetate dihydrate, belongs to benzisoxazole compound, is a common compound. In a patnet, author is Acevedo, O, once mentioned the new application about 6108-17-4.

The Kemp decarboxylation reaction for benzisoxazole-3-carboxylic acid derivatives has been investigated using QM/MM calculations in protic and dipolar aprotic solvents. Aprotic solvents have been shown to accelerate the rates of reaction by 7-8 orders of magnitude over water; however, the inclusion of an internal hydrogen bond effectively inhibits the reaction with near solvent independence. The effects of solvation and intramolecular hydrogen bonding on the reactants, transition structures, and the rate of reaction are elucidated using two-dimensional potentials of mean force (PMF) derived from free energy perturbation calculations in Monte Carlo simulations (MC/FEP). Free energies of activation in six solvents have been computed to be in close agreement with experiment. Solute-solvent interaction energies show that poorer solvation of the reactant anion in the dipolar aprotic solvents is primarily responsible for the observed rate enhancements over protic media. In addition, a discrepancy for the experimental rate in chloroform has been studied in detail with the conclusion that ion-pairing between the reactant anion and tetramethylguanidinium counterion is responsible for the anomalously slow reaction rate. The overall quantitative success of the computations supports the present QM/MM/MC approach, which features PDDG/ PM3 as the QM method.

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

Electric Literature of 123-76-2, New Advances in Chemical Research, May 2021. Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis. 123-76-2, Name is 4-Oxopentanoic acid, SMILES is C(C(C)=O)CC(O)=O, belongs to benzisoxazole compound. In a article, author is Kozielewicz, Pawe, introduce new discover of the category.

DFT calculations have shown that the N-O dipole of benzene- and naphthalene-fused 1,2-oxazole N-oxides causes a distortion of their sigma and pi frame, concentrated on the 1,2-oxazole ring, such that it increases its susceptibility to opening. The distortion forces the benzene ring into some diene geometry, thus, reducing pi delocalization over the bi- or tricyclic structure and ultimately their aromatic character. C-3 substitution has a marked influence mainly on the naphthalene-fused N-oxides. C-5 and particularly C-6 substitution, as the position of most extended interaction with the N-O dipole through the pi ring density, contribute to the distortion of the 1,2-oxazole geometry and thereby to the decrease of aromaticity of the structure. Bond uniformity (I (A)), average bond order (ABO) and Harmonic Oscillator Model of Aromaticity (HOMA) indices have been recruited to measure aromaticity changes. I (A) and ABO appear to be more credible to 1,2-benzoxazole N-oxides and 1,2-naphthoxazole N-oxides, respectively, while HOMA has been found equally reliable to both. Hardness and dipole moments follow similar trends. Energies, localization and separation of the four frontiers orbitals, i.e. HO, HO-1, and LU, LU+1, indicate a rather notable aromatic character of the N-oxides. Their reactivity profile, portrayed by descriptors such as Fukui and electro(nucleo)philicity Parr functions, shows good agreement with experimental outcomes towards electrophiles but succumbs to discrepancies towards nucleophiles due to the susceptibility of the hetero-ring to opening. The push-pull character of the N-O dipole and more importantly the extent of its double bonding direct site selectivity.

Electric Literature of 123-76-2, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 123-76-2.

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

Chemical Research Letters, May 2021. In heterogeneous catalysis, catalysts provide a surface to which reactants bind in a process of adsorption. 57-11-4, Name is Stearic acid, molecular formula is C18H36O2, Computed Properties of https://www.ambeed.com/products/57-11-4.html, belongs to benzisoxazole compound, is a common compound. In a patnet, author is Basarab, Gregory S., once mentioned the new application about 57-11-4.

The compounds described herein with a spirocyclic architecture fused to a benzisoxazole ring represent a new class of antibacterial agents that operate by inhibition of DNA gyrase as corroborated in an enzyme assay and by the inhibition of precursor thymidine into DNA during cell growth. Activity resided in the configurationally lowest energy (2S,4R,4aR) diastereomer. Highly active compounds against Staphylococcus aureus had sufficiently high solubility, high plasma protein free fraction, and favorable pharmacokinetics to suggest that in vivo efficacy could be demonstrated, which was realized with compound (-)-1 in S. aureus mouse infection models. A high drug exposure NOEL on oral dosing in the rat suggested that a high therapeutic margin could be achieved. Importantly, (-)-1 was not cross-resistant with other DNA gyrase inhibitors such as fluoroquinolone and aminocoumarin antibacterials. Hence, this class shows considerable promise for the treatment of infections caused by multidrug resistant bacteria, including S. aureus.

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

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 Vijayakumar, E. K. S., once mentioned the application of 532-32-1, Name is Sodium benzoate, molecular formula is C7H5NaO2, molecular weight is 144.1032, MDL number is MFCD00012463, category is benzisoxazole. Now introduce a scientific discovery about this category, SDS of cas: 532-32-1.

A gradient reversed phase HPLC method was developed and validated for the analysis of related substances in zonisamide (1,2-benzisoxazole-3-methanesulfonamide), using a Waters Symmetry C8 (150FNx013.9 mm) column with a flow rate of 1.0 ml/min and detection at 280 nm. The mobile phase component A consisted of a mixture of 0.02 M aqueous potassium dihydrogen phosphate-acetonitrile-methanol (75:10:15 v/v/v), pH adjusted to 4.0 with orthophosphoric acid. The mobile phase component B consisted of a mixture of 0.02 M aqueous potassium dihydrogen phosphate-acetonitrile-methanol (15:40:45 v/v/v), pH 2.0 with orthophosphoric acid. The limit of detection and limit of quantitation were in the range of 0.001-0.007 and 0.0035-0.25 respectively with respect to sample concentration of 2 mg/ml. The method was linear in the range of LOQ level to 200 of specified limits for II-VIII (< 0.10, r (2) = 0.9958-0.9999). The method is sensitive, specific, linear, accurate, precise and stability-indicating for the detection and quantitation of precursors (viz., 4-hydroxycoumarin, 1,2-benzisoxazole-3-acetic acid, 1,2-benzisoxazole-3-bromoacetic acid, 1,2-benzisoxazole-3-methylbromide, sodium 1,2-benzisoxazole-3-methanesulfonate), process impurities (viz., 2-hydroxyacetophenone oxime and 3,3,3-tribromomethyl-1,2-benzisoxazole) and drug degradation products formed under stress conditions. I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 532-32-1 help many people in the next few years. SDS of cas: 532-32-1.

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

New research progress on 427-49-6 in 2021. Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 427-49-6, Name is alpha-Cyclopentylmandelic Acid, SMILES is O=C(O)C(O)(C1CCCC1)C2=CC=CC=C2, in an article , author is Lifshitz, Assa, once mentioned of 427-49-6, COA of Formula: https://www.ambeed.com/products/427-49-6.html.

Isomerization and decomposition of 1,2-benzisoxazole were studied behind reflected shock waves in a pressurized driver, single-pulse shock tube. It isomerizes to o-hydroxybenzonitrile, and no fragmentation is observed up to a temperature where the isomerization is almost complete (similar to 1040 K at 2 ms reaction time). The isomerization experiments in this investigation covered the temperature range 900-1040 K. The lack of fragmentation is in complete contrast to the thermal behavior of isoxazole, where no isomerization was observed and the main decomposition products over the same temperature range were carbon monoxide and acetonitrile. In a series of experiments covering the temperature range 1190-1350 K, a plethora of fragmentation products appear in the post shock samples of 1,2-benzisoxazole. The product distribution is exactly the same regardless of whether the starting material is 1,2-benzisoxazole or o-hydroxybenzonitrile, indicating that over this temperature range the 1,2-benzisoxazole has completely isomerized to o-hydroxybenzonitrile prior to fragmentation. Two potential energy surfaces that lead to the isomerization were evaluated by quantum chemical calculations. One surface with one intermediate and two transition states has a high barrier and does not contribute to the process. The second surface is more complex. It has three intermediates and four transition states, but it has a lower overall barrier and yields the isomerization product o-hydroxybenzonitrile at a much higher rate. The unimolecular isomerization rate constants k(infinity) at a number of temperatures in the range of 900-1040 K were calculated from the potential energy surface using transition-state theory and then expressed in an Arrhenius form. The value obtained is k(first) = 4.15 x 10(14) exp(-51.7 x 10(3)/RT) s(-1), where R is expressed in units of cal/(K mol). The calculated value is somewhat higher than the one obtained from the experimental results. When it is expressed in terms of energy difference it corresponds of ca. 2 kcal/mol.

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

New Advances in Chemical Research in 2021. Irreversible inhibitors are therefore the equivalent of poisons in heterogeneous catalysis. 83249-10-9, Name is 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid, molecular formula is C8H10O4, HPLC of Formula: https://www.ambeed.com/products/83249-10-9.html, belongs to benzisoxazole compound, is a common compound. In a patnet, author is GARCIA, G, once mentioned the new application about 83249-10-9.

Risperidone, a benzisoxazole derivative, was recently approved by the FDA for the management of psychotic disorders. It joins clozapine as the second antipsychotic agent to become available that possesses both dopaminergic and serotoninergic blocking activities. Risperidone has been shown to improve the positive and negative symptoms of schizophrenia in clinical trials. The drug can be used as a first-line agent and trials are currently being conducted to establish its benefit in treatment-refractory patients. Risperidone is associated with a low incidence of extrapyramidal symptoms, has not been associated with tardive dyskinesia, and does not require hematological monitoring. The availability of risperidone represents progress not only in the pharmacotherapy of schizophrenia, but also in the understanding of the pathophysiology of this disorder.

The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 83249-10-9 is helpful to your research. HPLC of Formula: https://www.ambeed.com/products/83249-10-9.html.

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

New discoveries in chemical research and development in 2021.As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 57-11-4, Name is Stearic acid, SMILES is CCCCCCCCCCCCCCCCCC(O)=O, in an article , author is Kitamura, S, once mentioned of 57-11-4, Application In Synthesis of Stearic acid.

Zonisamide (1,2-benzisoxazole-3-methanesulphonamide), a new anticonvulsant, is mainly metabolized to 2-sulphamoylacetylphenol by reduction of the benzisoxazole ring. Recent studies have shown that mammalian liver enzymes are responsible for the reduction of zonisamide. Because intestinal bacteria can also mediate the reduction of xenobiotics, this study was designed to evaluate the role of intestinal bacteria in in-vivo reductive metabolism of zonisamide. Treatment of rats with antibiotics significantly reduced the urinary and faecal excretion of 2-sulphamoylacetylphenol after oral administration of zonisamide. Re-contamination of the antibiotic-treated rats with microflora restored the excretion of the metabolite. The caecal contents of the control rats had significant zonisamide reductase activity, whereas little or no zonisamide reductase activity was observed with the caecal contents of the antibiotic-treated rats. Eight pure strains of intestinal bacteria were tested for zonisamide reductase activity and the highest was observed in Clostridium sporogenes. We concluded that intestinal bacteria play a major role in the reductive metabolism of zonisamide to 2-sulphamoylacetylphenol in-vivo.

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

New research progress on 298-12-4 in 2021. Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 298-12-4, Name is 2-Oxoacetic acid, SMILES is OC(=O)C=O, in an article , author is OKADA, M, once mentioned of 298-12-4, Recommanded Product: 298-12-4.

The effects of zonisamide (3-sulfamoylmethyl-1,2-benzisoxazole), a novel anticonvulsant, on extracellular levels of monoamine and its metabolite in the striatum and hippocampus, and Ca2+ dependent monoamine release in the striatum of freely moving rats were studied by microdialysis. Zonisamide increased dopamine, homovanillic acid and 5-hydroxyindoleacetic acid, and decreased 3,4-dihydroxyphenylacetic acid in the rat striatum. However, zonisamide showed no effect on Ca2+ dependent dopamine release in the rat striatum. In the hippocampus, zonisamide increased dopamine, homovanillic acid, serotonin and 5-hydroxyindoleacetic acid and decreased 3,4-dihydroxyphenylacetic acid. The present results suggest that zonisamide facilitates dopaminergic and serotoninergic neurotransmission but does not affect Ca2+ dependent dopamine release within therapeutic plasma concentrations.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 298-12-4. Recommanded Product: 298-12-4.

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