Day: March 24, 2021

Chemistry is the experimental science by definition. We want to make observations to prove hypothesis. For this purpose, we perform experiments in the lab. , SDS of cas: 1191-25-9, 1191-25-9, Name is 6-Hydroxyhexanoic acid, molecular formula is C6H12O3, belongs to Benzisoxazole compound. In a document, author is GAO, JL, introduce the new discover.

AN AUTOMATED PROCEDURE FOR SIMULATING CHEMICAL-REACTIONS IN SOLUTION – APPLICATION TO THE DECARBOXYLATION OF 3-CARBOXYBENZISOXAZOLE IN WATER

A combined Monte Carlo quantum mechanical and molecular mechanical (QM/MM) simulation method is described for the investigation of the solvent effects on chemical reactions, In the present approach, ab initio molecular orbital calculations are first used to locate the transition state, from which the reaction path is determined by using Gaussian 90. Then, free energy changes between adjacent structures generated along this intrinsic reaction path are evaluated via statistical perturbation theory using the combined QM/MM-AM1/TIP3P potential. Since empirical parametrization of the reaction system is not needed in these calculations, the method presented here is essentially an automated procedure for simulating reactions in solution, which may be conveniently used by organic chemists. We have employed the procedure to examine the decarboxylation of 3-carboxybenzisoxazole in aqueous solution. The predicted free energy of activation is 26.1 +/- 0.3 kcal/mol, in excellent agreement with the experimental value of 26.3 kcal/mol. Analyses of the contributing factors in solute-solvent interaction suggest that the aqueous solvent effect is primarily due to the difference in the intrinsic (in vacuo) charge distributions between the reactant and transition state. Solvent polarization contributes significantly to the solute-solvent interaction; however, the nature of the electronic polarization of the reactant and the transition state is markedly different.

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 1191-25-9. SDS of cas: 1191-25-9.

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

A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 57-11-4, Name is Stearic acid, molecular formula is C18H36O2. In an article, author is Basarab, Gregory S.,once mentioned of 57-11-4, Product Details of 57-11-4.

Novel DNA Gyrase Inhibiting Spiropyrimidinetriones with a Benzisoxazole Scaffold: SAR and in Vivo Characterization

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.

Interested yet? Keep reading other articles of 57-11-4, you can contact me at any time and look forward to more communication. Product Details of 57-11-4.

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

Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 127-17-3, Name is 2-Oxopropanoic acid, molecular formula is C3H4O3, belongs to Benzisoxazole compound. In a document, author is Nakasa, H, introduce the new discover, Quality Control of 2-Oxopropanoic acid.

Formation of 2-sulphamoylacetylphenol from zonisamide under aerobic conditions in rat liver microsomes

1. The antiepileptic agent zonisamide, 1,2-benzisoxazole-3-methanesulphonamide, was metabolized reductively to 2-sulphamoyl-acetylphenol (SMAP) not only under anaerobic conditions but also under aerobic conditions in liver microsomes of rat pretreated with phenobarbital or dexamethasone. 2. NADPH was required for the formation of SMAP from zonisamide under aerobic conditions. In addition, the reductive metabolism of zonisamide under these conditions was substantially inhibited by carbon monoxide, ketoconazole, and cimetidine, known inhibitors of cytochrome P450. 3. The formation of SMAP under aerobic conditions in liver microsomes was increased by pretreatment of rat with triacetyloleandomycin (TAO) and was increased by the treatment of the microsomes with ferricyanide. 4. These results imply that zonisamide is metabolized reductively to SMAP by a cytochrome P450 belonging to the 3A subfamily under aerobic conditions as well as anaerobic conditions.

Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law. In my other articles, you can also check out more blogs about 127-17-3. Quality Control of 2-Oxopropanoic acid.

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

In an article, author is COUTINHO, DLM, once mentioned the application of 526-83-0, Safety of 2,3-Dihydroxysuccinic acid, Name is 2,3-Dihydroxysuccinic acid, molecular formula is C4H6O6, molecular weight is 150.09, MDL number is MFCD00064206, category is Benzisoxazole. Now introduce a scientific discovery about this category.

SYNTHESIS OF HETEROCYCLES FROM 4-(2-HYDROXYBENZOYL)-1-PHENYLPYRAZOLE

4-(2-Hydroxybenzoyl)-1-phenylpyrazole (1) has been used in the synthesis of benzofuran (2), coumarin (5) and benzisoxazole (9).

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

Synthetic Route of 5117-19-1, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 5117-19-1, Name is 3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol, SMILES is OCCOCCOCCOCCOCCOCCOCCOCCO, belongs to Benzisoxazole compound. In a article, author is Uto, Yoshikazu, introduce new discover of the category.

1, 2-Benzisoxazole: A Privileged Structure with a Potential for Polypharmacology

Background: Privileged structures are potentially able to bind to a diverse range of biologically important proteins with high affinities, thus benefiting the discovery of novel bioactive compounds. 1,2-Benxisoxazole derivatives can be such important types of privileged structures possessing a rich diversity of biological properties especially in the area of CNS disorders. Methods: This review seeks to explore the most significant examples of 1,2-benzisoxazoles as privileged structures in terms of polypharmacology at the molecular level, specifically focusing on four 1,2-benzisoxazoles (zonisamide, risperidone, paliperidone, and iloperidone) which have been in clinical use and established as effective therapeutics. Furthermore, an updated and detailed account of the pharmacological properties of 1,2-benzisoxazole derivatives as therapeutics for CNS disorders is described. And finally, outlooks on current issues and future directions in this field are also provided. Results: 1,2-Benzisoxazole was successfully employed in the discovery and development of zonisamide for the treatment of epilepsy and Parkinson’s disease. 1,2-Benzisoxazole is also a significantly important structure for the development of atypical antipsychotics. Conclusion: It is very reasonable to say that 1,2-benzisoxazole is a good example of a privileged structure because it forms the centerpiece of small molecule chemical entities with a wide range of pharmacological properties, especially in the area of CNS disorders.

Synthetic Route of 5117-19-1, 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 5117-19-1.

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

Electric Literature of 625-08-1, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 625-08-1, Name is 3-Hydroxy-3-methylbutanoic acid, SMILES is CC(C)(O)CC(O)=O, belongs to Benzisoxazole compound. In a article, author is Sakamoto, Shingo, introduce new discover of the category.

Fluorescence detection of serum albumin with a turnover-based sensor utilizing Kemp elimination reaction

The Kemp elimination reaction is a well-known chemical reaction that is facilitated on a protein surface microenvironment, and in particular is highly accelerated in a unique binding pocket of serum albumin. We have designed and synthesized a fluorescently activatable coumarin derivative with a benzisoxazole scaffold to enable monitoring of the Kemp elimination reaction in terms of fluorescence change for the first time. We show that this fluorescent sensor can sensitively and selectively quantitate serum albumin in blood samples. It also works in a dry-chemistry format. (C) 2017 Elsevier Ltd. All rights reserved.

Electric Literature of 625-08-1, 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 625-08-1.

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

Related Products of 133-37-9, Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. 133-37-9, Name is (2R,3R)-rel-2,3-Dihydroxysuccinic acid, SMILES is O=C(O)[C@H](O)[C@@H](O)C(O)=O, belongs to Benzisoxazole compound. In a article, author is Younkin, Jason, introduce new discover of the category.

Reformulating a Pharmacophore for 5-HT2A Serotonin Receptor Antagonists

Several pharmacophore models have been proposed for 5-HT2A serotonin receptor antagonists. These typically consist of two aromatic/hydrophobic moieties separated by a given distance from each other, and from a basic amine. Although specified distances might vary, the models are relatively similar in their general construction. Because our preliminary data indicated that two aromatic (hydrophobic) moieties might not be required for such action, we deconstructed the serotonin-dopamine antipsychotic agent risperidone (1) into four smaller structural fragments that were thoroughly examined in 5-HT2A receptor binding and functional (i.e., two-electrode voltage clamp (TEVC) and intracellular calcium release) assays. It was apparent that truncated risperidone analogues behaved as antagonists. In particular, 6-fluoro-3-(1-methylpiperidin-4-yl)benzisoxazole (4) displayed high affinity for 5-HT2A, receptors (K-i, of ca. 12 nM) relative to risperidone (K-i of ca. 5 nM) and behaved as a potent 5-HT2A serotonin receptor antagonist. These results suggest that multiple aromatic (hydrophobic) moieties are not essential for high-affinity 5-HT2A receptor binding and antagonist activity and that current pharmacophore models for such agents are very much in need of revision.

Related Products of 133-37-9, One of the oldest and most widely used commercial enzyme inhibitors is aspirin, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 133-37-9.

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

Application of 113-24-6, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 113-24-6, Name is Sodium pyruvate, SMILES is O=C(C)C([O-])=O.[Na+], belongs to Benzisoxazole compound. In a article, author is Mimaki, T, introduce new discover of the category.

Clinical pharmacology and therapeutic drug monitoring of zonisamide

Zonisamide (1,2-benzisoxazole-3-methanesulfonamide) is a new antiepileptic drug developed in Japan. This compound is insoluble in water, and it is available in tablet and powder form. In experimental animals, this compound has been found to have a strong inhibitory effect on convulsions of cortical origin because it suppresses focal spiking and the spread of secondary generalized seizures. In humans, a series of double-blind, placebo-controlled studies revealed the efficacy of zonisamide for patients with refractory partial seizures and for selected patients with infantile spasms. Its antiepileptic mechanism of action remains unclear, but it is likely to involve blockade of both sodium and T-type calcium channels. Oral bioavailability of zonisamide is excellent in healthy human volunteers. Zonisamide is slowly absorbed and has a mean t(max) of 5 to 6 hours. Almost 100% of it is absorbed; there is no difference in bioavailability between tablets and powder. Zonisamide concentrations are highest in erythrocytes and then in whole blood and plasma. It is approximately 40% to 60% bound to plasma proteins, primarily albumin. Its volume distribution is 0.9 to 1.4 L/kg. In adults, the elimination half-life is between 50 and 62 hours, and it takes as long as 2 weeks to reach steady state. The dose-serum level correlation is linear up to doses of 10 to 15 mg/kg per day, and the therapeutic range is 10 to 40 mu g/ml. However, the relationship between serum zonisamide levels, clinical response, and adverse effects appears weak. Concurrent enzyme-inducing anticonvulsants such as phenytoin, carbamazepine, or barbiturates stimulate zonisamide metabolism and decrease serum zonisamide levels at steady state. Although zonisamide has been reported to increase the serum levels of phenytoin and carbamazepine in some patients, the interactions of zonisamide with other antiepileptic drugs seem to be of minor clinical relevance. A pilot study of zonisamide suppositories revealed that it is beneficial for patients with neurologic disorders in whom antiepileptic drugs cannot be administered by mouth.

Application of 113-24-6, 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 113-24-6.

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

298-12-4, Name is 2-Oxoacetic acid, molecular formula is C2H2O3, Application In Synthesis of 2-Oxoacetic acid, belongs to Benzisoxazole compound, is a common compound. In a patnet, author is Rakesh, K. P., once mentioned the new application about 298-12-4.

Benzisoxazole: a privileged scaffold for medicinal chemistry

The benzisoxazole analogs represent one of the privileged structures in medicinal chemistry and there has been an increasing number of studies on benzisoxazole-containing compounds. The unique benzisoxazole scaffold also exhibits an impressive potential as antimicrobial, anticancer, anti-inflammatory, anti-glycation agents and so on. This review examines the state of the art in medicinal chemistry as it relates to the comprehensive and general summary of the different benzisoxazole analogs, their use as starting building blocks of multifarious architectures on scales sufficient to drive human drug trials. The number of reports describing benzisoxazole-containing highly active compounds leads to the expectation that this scaffold will further emerge as a potential candidate in the field of drug discovery.

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 298-12-4 help many people in the next few years. Application In Synthesis of 2-Oxoacetic acid.

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

In an article, author is Giorgi, G, once mentioned the application of 99-14-9, SDS of cas: 99-14-9, Name is Propane-1,2,3-tricarboxylic acid, molecular formula is C6H8O6, molecular weight is 176.1241, MDL number is MFCD00002723, category is Benzisoxazole. Now introduce a scientific discovery about this category.

Gas phase ion chemistry of the heterocyclic isomers 3-methyl-1,2-benzisoxazole and 2-methyl-1,3-benzoxazole

Different mass spectrometric methods, stable isotope labeling, and theoretical calculations have allowed us to structurally characterize and differentiate the isomeric ion structures produced by the two heteroaromatic isomers 3-methyl-1,2-benzisoxazole and 2-methyl-1,3-benzoxazole. The low-energy collision induced dissociation spectra of their molecular ions show large differences. Although both of them produce abundant loss of CO, that involves a carbon atom of the benzene ring, the 2-methyl-1,3-benzoxazole also shows abundant [M-CHO](+) ions at m/z 104, the intensity of which is quite low in the case of its isomer 3-methyl-1,2-benziscxazole. In addition, MS/MS measurements of fragment ions show characteristic differences that allow distinction among the isomers depending on the original arrangement of the atoms in the five-membered ring. Theoretical ab initio calculations have allowed to determine chemico-physical properties of different ions and to propose a rationalization of the decomposition pathways followed by the two benz(is)oxazole isomers. (C) 2004 American Society for Mass Spectrometry.

If you are interested in 99-14-9, you can contact me at any time and look forward to more communication. SDS of cas: 99-14-9.

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