Month: June 2021

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. 719-64-2, Name is 5-Chloro-3-phenylbenzo[c]isoxazole, SMILES is ClC1=CC2=C(C3=CC=CC=C3)ON=C2C=C1, in an article , author is Howie, RA, once mentioned of 719-64-2, Recommanded Product: 719-64-2.

The title compounds, C15H13NO4, (I), and C13H9NO, (II), are produced, along with the corresponding anilines, by the reduction of the appropriate o-nitrobenzophenones. In ( I), the planar benzisoxazole and phenol fragments are tilted relative to one another by a rotation of 53.02 (14)degrees about the bond joining them, and the molecules are linked into chains by phenol O-H…N and phenyl C-H…O-oxazole hydrogen bonds. The cell of (II) (space group I2/c) contains eight molecules in general positions, four more in the 2b sites, with twofold axial symmetry that induces a degree of disorder, and a further four as centrosymmetric pairs of complete molecules, each with an occupancy of one-half. The relative tilt of the planar fragments varies slightly from one molecule to another but is much less than that in (I), ranging from 8.8 (8) to 12.58 (15)degrees.

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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. 79-14-1, Name is 2-Hydroxyacetic acid, molecular formula is C2H4O3, SDS of cas: 79-14-1, belongs to benzisoxazole compound, is a common compound. In a patnet, author is YOSHII, K, once mentioned the new application about 79-14-1.

The reaction of the silylated base of 1,2-benzisoxazol-3(2H)-one (1) and its 7-methyl derivative 5 and 5-methyl-1,2-benzisothiazol-3(2H)-one (9), respectively, with 1-O-acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose followed by basic deprotection gave the corresponding beta-D-ribonucleosides, and the silylated base of 1, when treated with 1-O-acetyl-2,3,5-tri-O-benzoyl-alpha-D-arabinofuranose in the presence of stannic chloride, afforded the corresponding alpha-arabinonucleoside. Structural proofs of these nucleosides are provided from elemental analyses and H-1 and C-13 nmr spectra.

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

New discoveries in chemical research and development in 2021.Recommanded Product: 557-59-5, 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. 557-59-5, Name is Tetracosanoic acid, molecular formula is C24H48O2. In an article, author is ZIPSE, H,once mentioned of 557-59-5.

The decarboxylation of benzisoxazole-3-carboxylate has been investigated in detail by ab initio molecular orbital calculations. The effects of solvent on transition state geometries have been investigated by inclusion of one or two water molecules in the ab initio calculations. The decarboxylation and ring opening steps are found to be concerted. Kinetic isotope effects have been calculated for the carboxylate-C-13-labeled compound for various transition state geometries. Satisfactory agreement has been found between the experimental values for the reaction in water and ab initio HF/6-31G* calculated values for systems including four hydrogen bonds to the carboxylate group. The variations in free energies of solvation along the reaction path in five different solvents (water, methanol, chloroform, acetonitrile, tetrahydrofuran) have been calculated with Monte-Carlo free energy perturbation calculations. Solvent effects are generally overestimated, but the experimental trends have been reproduced for four of the five solvents, The effects of ion pairing have been tested by inclusion of a tetramethylguanidinium cation into the Monte-Carlo simulations for acetonitrile and tetrahydrofuran. With inclusion of ion pairing, the relative rates of THF and acetonitrile are reproduced much better, but solvent effects are underestimated relative to the reaction in water.

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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. 135236-72-5, Name is Calcium 3-hydroxy-3-methylbutanoate, SMILES is CC(C)(O)CC([O-])=O.CC(C)(O)CC([O-])=O.[Ca+2], in an article , author is Zhang, Xiaofeng, once mentioned of 135236-72-5, Product Details of 135236-72-5.

A method for the catalyst-free synthesis of pyrroloquinolinediones and quinolinedicarboxylates is developed through a one-pot synthesis involving denitrogenation of azide, benzisoxazole formation, aza-Diels-Alder cycloaddition, and dehydrative aromatization. Only stoichiometric amounts of N-2 and H2O are produced as by-products. A comprehensive green chemistry metrics analysis indicated that this method is much more efficient and greener than two reported methods for the synthesis of pyrroloquinolinediones.

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

Research speed reading in 2021.Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis., HPLC of Formula: https://www.ambeed.com/products/98-89-5.html, Introducing a new discovery about 98-89-5, Name is Cyclohexanecarboxylic acid, molecular formula is C7H12O2, belongs to benzisoxazole compound. In a document, author is Malik, Sachin.

A series of 3-(benzo[d]isoxazol-3-yl)-N-substituted pyrrolidine-2, 5-dione (7a-7d, 8a-8d, 9a-9c) have been prepared and evaluated for their anticonvulsant activities. Preliminary anticonvulsant activity was performed using maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ) tests after intraperitoneal (ip) injection into mice, which are the most widely employed models for early identification of anticonvulsant candidate. The acute neurological toxicity (NT) was determined applying rotorod test. The quantitative evaluation after oral administration in rats showed that the most active was 3-(benzo[d]isoxazol-3-yl)-1-(4-fluorophenyl) pyrrolidine-2, 5-dione (8a) with ED50 values of 14.90 mg/kg. Similarly the most potent in scPTZ was 3-(benzo[d]isoxazol-3-yl)-1-cyclohexylpyrrolidine-2, 5-dione (7d) with ED50 values of 42.30 mg/kg. These molecules were more potent and less neurotoxic than phenytoin and ethosuximide which were used as reference antiepileptic drugs. (c) 2014 Elsevier Masson SAS. All rights reserved.

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

Electric Literature of 25383-99-7, New discoveries in chemical research and development in 2021. Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. 25383-99-7, Name is Sodium 2-((2-(stearoyloxy)propanoyl)oxy)propanoate, SMILES is O=C(C(C)OC(CCCCCCCCCCCCCCCCC)=O)OC(C)C([O-])=O.[Na+], belongs to benzisoxazole compound. In a article, author is Mimaki, T, introduce new discover of the category.

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.

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

Research speed reading in 2021. Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 99-14-9, Name is Propane-1,2,3-tricarboxylic acid, SMILES is O=C(O)CC(CC(O)=O)C(O)=O, in an article , author is RODRIGUEZMORGADE, S, once mentioned of 99-14-9, Quality Control of Propane-1,2,3-tricarboxylic acid.

The reaction of [2,1]benzisoxazole-4,7-quinones 1 and naphth[2,3-c]isoxazole-4,9-quinone 4 with phosphines leads to phosphoranylideneaminoquinones 2 and 5, respectively, in good to excellent yields.

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

New Advances in Chemical Research in 2021. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction by binding to a specific portion of an enzyme and thus slowing or preventing a reaction from occurring. 181289-15-6, Name is 3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid, SMILES is CC(C)CC(CC(N)=O)CC(O)=O, in an article , author is Sugihara, K, once mentioned of 181289-15-6, SDS of cas: 181289-15-6.

Zonisamide (1,2-benzisoxazole-3-methanesulfonamide) an anticonvulsant agent, is primarily metabolized to 2-sulfamoylacetyl-phenol by reductive cleavage of the 1,2-benzisoxazole ring. Rabbit liver cytosol with an electron donor of aldehyde oxidase exhibited a significant zonisamide reductase activity that was sensitive to inhibition by menadione, an inhibitor of aldehyde oxidase, The result suggested that the cytosolic activity is caused by aldehyde oxidase, a cytosolic enzyme. In fact, rabbit and rat liver aldehyde oxidase had the ability to reduce zonisamide when supplemented with its electron donor, Apparent K-M and V-max values of aldehyde oxidase for zonisamide were 217 mu M and 42 nmol/10 min/mg protein in the case of the rabbit liver enzyme, and 542 mu M and 382 nmol/10 min/mg protein in the case of the rat liver enzyme, respectively. In rabbits, hamsters, mice, and guinea pigs, zonisamide reductase activity of the liver cytosols with 2-hydroxypyrimidine, an electron donor of aldehyde oxidase, was much higher than that of the liver microsomes with NADPH. In rats, zonisamide reductase activity was examined with liver microsomes and cytosols from seven strains. The 2-hydroxypyrimidine-dependent cytosolic activity exhibited marked strain differences, unlike the NADPH-dependent microsomal activity, 1,2-Benzisoxazole was also reduced to salicylaldehyde by rabbit liver cytosol and aldehyde oxidase in the presence of 2-hydroxypyrimidine, Stoichiometric studies showed that 2-sulfamoylacetylphenol was formed accompanying nearly equimolar ammonia from zonisamide.

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

Reference of 636-61-3, New discoveries in chemical research and development in 2021. Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. 636-61-3, Name is (R)-2-Hydroxysuccinic acid, SMILES is O=C(O)[C@H](O)CC(O)=O, belongs to benzisoxazole compound. In a article, author is Sambasivarao, Somisetti V., introduce new discover of the category.

OPLS-AA force field parameters have been developed and validated for use in the simulation of 68 unique combinations of room temperature ionic liquids featuring 1-alkyl-3-methylimidazolium [RMIM] (R = Me, Et, Bu, Hex, Oct), N-alkylpyridinium [RPyr], and choline cations, along with Cl-, PF6-, BF4-, NO3-, AlCl4-, Al2Cl7-, TfO-, saccharinate, and acesulfamate anions. The new parameters were fit to conformational profiles from gas-phase ab initio calculations at the LMP2/cc-pVTZ(-f)//HF/6-31 G(d) theory level and compared to experimental condensed-phase structural and thermodynamic data. Monte Carlo simulations of the ionic liquids, gave relative deviations from experimental densities of ca. 1-3% at 25 degrees C for most combinations and also yielded close agreement over a temperature range of 5 to 90 degrees C. Predicted heats of vaporization compared well with available experimental data and estimates. Transferability of the new parameters to multiple alkyl side-chain lengths for [RMIM] and [RPyr] was determined to give excellent agreement with charges and torsion potentials developed specific to desired alkyl lengths in 35 separate ionic liquid simulations. As further validation of the newly developed parameters, the Kemp elimination reaction of benzisoxazole via piperidine was computed in 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6] using mixed quantum and molecular mechanics (QM/MM) simulations and was found to give close agreement with the experimental free energy of activation.

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

Electric Literature of 135236-72-5, New discoveries in chemical research and development in 2021. Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. 135236-72-5, Name is Calcium 3-hydroxy-3-methylbutanoate, SMILES is CC(C)(O)CC([O-])=O.CC(C)(O)CC([O-])=O.[Ca+2], belongs to benzisoxazole compound. In a article, author is Barmade, Mahesh A., introduce new discover of the category.

Nitrogen containing heterocyclic rings with an oxygen atom is considered as one of the best combination in medicinal chemistry due to their diversified biological activities. Isoxazole, a five membered heterocyclic azole ring is found in naturally occuring ibetonic acid along with some of the marketed drugs such as valdecoxib, flucloxacillin, cloxacillin, dicloxacillin, and danazol. It is also significant for showing antipsychotic activity in risperidone and anticonvulsant activity in zonisamide, the marketed drugs. This review article covers research articles reported till date covering biological activity along with SAR of fused isoxazole derivatives.

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