Category: 271-95-4

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Benzisoxazoles. IV》. Authors are Borsche, Walther; Wagner-Roemmich, Mechtild.The article about the compound:1,2-Benzisoxazolecas:271-95-4,SMILESS:C12=CC=CC=C1ON=C2).HPLC of Formula: 271-95-4. Through the article, more information about this compound (cas:271-95-4) is conveyed.

cf. C. A. 34, 761.2. 2-FC6H4CONH2 (13.9 g.) and 40 g. SOCl2, heated 6 hrs. on the water bath, give 10-11 g. of 2-fluorobenzonitrile (I), b21 90°. Dropwise addition of 6 g. I to ice-cold MeMgl (from 21 g. MeI) and removal of the ether after the solution has warmed to room temperature, with subsequent heating on the water bath for 0.5 hr., give 60% of 2-fluoroacetophenone, b16 80-5°; semicarbazone, m. 193°; oxime (II), m. 72-4°. Heating 1.5 g. II with 5 cc. MeOH and 5.5 cc. 4 N KOH 1 day at 135-40° gives 85% of 3-methylbenzisoxazole, b16 108-10° (cf. part III). I (2.4 g.) and the Grignard reagent from 9.5 g. EtBr give 2.1 g. of 2-fluoropropiophenone, b19 95-9°; 2,4-dinitrophenylhydrazone, m. 170°. 2-MeC6H4CN (5.82 g.) and 3 mols. of MeMgI give 5.9 g. of 2-MeC6H4Ac; 2,4-dinitrophenylhydrazone, m. 161°; semicarbazone, m. 211°. 2-MeOC6H4Ac forms a 2,4-dinitrophenylhydrazone, brown-red, m. 160°. 2-BrC6H4COCH2Ph and 2,4-(O2N)2C6H3NHNH2, boiled several min. in MeOH-HCl, give 1-(2,4-dinitro-phenyl)-3-benzylisoindazole, orange-red, m. 199-200°.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Application In Synthesis of 1,2-Benzisoxazole. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Author is Khersonsky, Olga; Kiss, Gert; Rothlisberger, Daniela; Dym, Orly; Albeck, Shira; Houk, Kendall N.; Baker, David; Tawfik, Dan S..

Computational design is a test of our understanding of enzyme catalysis and a means of engineering novel, tailor-made enzymes. While the de novo computational design of catalytically efficient enzymes remains a challenge, designed enzymes may comprise unique starting points for further optimization by directed evolution. Directed evolution of two computationally designed Kemp eliminases, KE07 and KE70, led to low to moderately efficient enzymes (kcat/Km values of ≤5 × 104 M-1s-1). Here we describe the optimization of a third design, KE59. Although KE59 was the most catalytically efficient Kemp eliminase from this design series (by kcat/Km, and by catalyzing the elimination of nonactivated benzisoxazoles), its impaired stability prevented its evolutionary optimization. To boost KE59’s evolvability, stabilizing consensus mutations were included in the libraries throughout the directed evolution process. The libraries were also screened with less activated substrates. Sixteen rounds of mutation and selection led to >2000-fold increase in catalytic efficiency, mainly via higher kcat values. The best KE59 variants exhibited kcat/Km values up to 0.6 × 106 M-1s-1, and kcat/kuncat values of ≤107 almost regardless of substrate reactivity. Biochem., structural, and mol. dynamics (MD) simulation studies provided insights regarding the optimization of KE59. Overall, the directed evolution of three different designed Kemp eliminases, KE07, KE70, and KE59, demonstrates that computational designs are highly evolvable and can be optimized to high catalytic efficiencies.

Although many compounds look similar to this compound(271-95-4)Application In Synthesis of 1,2-Benzisoxazole, numerous studies have shown that this compound(SMILES:C12=CC=CC=C1ON=C2), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Zeszyty Naukowe Politechniki Slaskiej, Chemia called Syntheses of heterocyclic systems from some hydroxylamine and hydrazine derivatives, Author is Suwinski, Jerzy, which mentions a compound: 271-95-4, SMILESS is C12=CC=CC=C1ON=C2, Molecular C7H5NO, Recommanded Product: 1,2-Benzisoxazole.

Formation of heterocyclic compounds from NH2OH and N2H4 derivatives is reviewed. Treating NH2OH with α-benzylidene-ketones gave α,β-unsaturated oximes, NH2OH addition to the double bond, and isoxazolines. Reaction of NH2OH with α-benzylketones gives oximes which gave quinolines when heated in organic acid oximes. Treating NH2OH with carboxylic acid derivatives gave hydroxamic acids, from which those containing a β-Ph cyclize to benzolactams in polyphosphoric acid medium. Condensing hydroxylamine-O-sulfonic acid (I) with pyridylalkanones gives stable oxime hydrosulfates. Such derivatives of α-pyridylcclohexanone cyclized to pyrazolopyridine system under very mild conditions. Treating I with o-HOC6H4CHO in alk. medium gave benzisoxazole. Reaction of O-sulfonylhydroxylamines with N-heterocycles gave N-aminoheterocycles, which were also obtained from reactions of hydrazines. Treating the N-aminoheterocycles with suitable dicarbonyl compounds, pyrylium salt, pyrone, or diethoxytetrahydrofuran gave N,N-linked bi(heteroaryls).

Although many compounds look similar to this compound(271-95-4)Recommanded Product: 1,2-Benzisoxazole, numerous studies have shown that this compound(SMILES:C12=CC=CC=C1ON=C2), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Genotyping as a Key Element of Sample Size Optimization in Bioequivalence of Risperidone Tablets.Formula: C7H5NO.

Background and Objectives: Risperidone is a derivative of benzisoxazole and is widely used for schizophrenia and other psychiatric illnesses in both adults and children. Previous studies have confirmed that it is a highly variable drug (within-subject variability ≥ 30%). To reduce the large sample size required for bioequivalence researches on highly variable drugs, a role for genotyping in the design of the bioequivalence study was employed. Methods: A randomized, open-label, two-period crossover study was adopted: 20 subjects with specific genotypes carrying cytochrome P 450 (CYP) 2D6*10 were randomized to two groups to receive a single oral dose of trial formulation or reference formulation with a 2-wk washout period. Blood concentrations of risperidone (parent drug) and 9-hydroxy risperidone (active metabolite) were measured by high-performance liquid chromatog.-tandem mass spectrometry. Results: Eighteen out of the 20 subjects completed the study (two did not finish the test in the second period). The pharmacokinetic parameters of AUClast, AUC∞ and Cmax for the 18 subjects after a single oral dose of the trial or reference preparation were 216.1 ± 88.7 and 220.5 ± 96.8 ng·h/mL; 221.6 ± 93.1 and 226.4 ± 103.5 ng·h/mL; 36.7 ± 10.3 and 36.0 ± 10.2 ng/mL, resp. The CVw of risperidone in natural logarithm-transformed Cmax was 22.4 and 25.38% for 9-hydroxy risperidone. Conclusions: The test formulation met the Food and Drug Administration guidelines and regulation criteria for bioequivalence. By controlling the genotype, it could actually help reduce the CVw, which may be a feasible method to decrease the sample size for the bioequivalence study of highly variable drugs.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Formula: C7H5NO. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Physical organic chemistry of benzisoxazoles. II. Linearity of the Broensted free energy relation for the base-catalyzed decomposition of benzisoxazoles. Author is Kemp, D. S.; Casey, Martha L..

The catalytic constants for the reactions of 55 of the possible pairs of eight substituted benzisoxazoles with 12 tertiary amines in water at 30° vary over a range of 105, yet are quant. approximated by the equation: log kcat = 0.721pKamine + 0.614(14 – pKcyanophenol) – 11.9. An examination of the above catalytic constants together with those involving water or hydroxide ion, fails to provide evidence for a change in selectivity with reactivity for the base catalyzed E2 elimination of benzisoxazoles, despite a total variation in rate of 1011. Kinetic isotope effects for three 3-2H-substituted benzisoxazoles showed no significant variation over a range of catalytic constant values of 109. The generality and implications of these observations are discussed.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Chemistry – A European Journal called Tuning Molecular Recognition in Water-Soluble Nanogels with Enzyme-Like Activity for the Kemp Elimination, Author is Servant, Ania; Haupt, Karsten; Resmini, Marina, which mentions a compound: 271-95-4, SMILESS is C12=CC=CC=C1ON=C2, Molecular C7H5NO, Formula: C7H5NO.

The synthesis and characterization of water-soluble imprinted nanogels with enzyme-like activity in the Kemp elimination is reported together with studies that demonstrate how the recognition properties, morphol., and catalytic activity of the nanoparticles can be tuned using surfactants, such as Tween 20. A detailed kinetic study is carried out, which shows clear evidence of saturation kinetics and rule out the effects of mass transfer. This is supported by characterization of the polymeric materials that confirms the morphol. changes resulting from the use of surfactants. These results provide an important tool for the development of nanoparticle-based, new catalyst-mimicking enzymes.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Involvement of mammalian liver cytosols and aldehyde oxidase in reductive metabolism of zonisamide, the main research direction is zonisamide metabolism liver aldehyde oxidase.Electric Literature of C7H5NO.

Zonisamide (1,2-benzisoxazole-3-methansulfonamide), an anticonvulsant agent, is primarily metabolized to 2-sulfamoylacetylphenol 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 KM and Vmax values of aldehyde oxidase for zonisamide were 217 μM and 42 nmol/10 min/mg protein in the case of the rabbit liver enzyme, and 542 μM and 382 nmol/10 min/mg protein in the case of the rat liver enzyme, resp. In rabbits, hamsters, mice, and guinea pigs, zonisamide reductase activity of the liver cytosols with 2-hydroxypyrimidine, and 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:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Fission or me benz-α,β-isoxazole ring》. Authors are Lindemann, Hans; Cissee, Hans.The article about the compound:1,2-Benzisoxazolecas:271-95-4,SMILESS:C12=CC=CC=C1ON=C2).COA of Formula: C7H5NO. Through the article, more information about this compound (cas:271-95-4) is conveyed.

Me 6-nitrobenzisoxazole-3-carhoxylate (Borsche, C. A. 6, 2422), when heated with slightly diluted H2SO4 20 mins. on the H2O bath, gives 6-nitrobensisoxazole-3-carboxylic acid(I), m. 189-90° (evolution of CO2); alk. hydrolysis gives a I which crystallines with 1 H2O, lost in vacuo over P2O5. I and N2H4.H2O in EtOH give the corresponding hydrazide, m. 170° (Ac derivative, m. 213-4°), converted by HNO2 into the corresponding azide, m. 135° (decomposition). Decomposition of this with AcOH gives di [6-nitrobenzisoxazole-3]carbamide, m. 342°, while with Ac2O and a little concentrated H2SO4 there results a mixture of 6-nitro-3-acetamido-, m. 230° (not sharp), and 6-nitro-3-diacetamidobenzisoxazole, m. 133°. Warming either Ac derivative with 2 N NaOH gives 3,4′-nitro-2′-hydroxyphenyl-5-methyl-1,2,4-oxdiazole, m. 124° (Ac derivative, m. 162°), thus demonstrating fission of the isoxazole ring and subsequent reaction between the oximino and acetamido groups. Hydrolysis of the Ac derivatives with fairly concentrated H2SO4 gives 6-nitro-3-aminobenzisoxazole m. 234° converted by HNO2 into 6-nitro-3-hydroxybenzisoxazole(III), m. 85-8° (decomposition). Treating III with AcOH or II with HNO2 in AcOH gives 4-nitro-2-hydroxybenzacetylhydroxamic acid, m. 184°, then at 241°, hydrolyzed by 10% NaOH to the corresponding hydroxamic acid, m. 214°. Either acid, heated with MeOH-KOH, gives 6-nitrobenzoxazol-2-one, m. 241°. The mechanism of the fission is explained by assuming the addition of 1 mol. H2O: If the group R has no depressant action (e. g., HO, NHAc) on the conjugated system fission occurs, but when R depresses the conjugation (e. g., alkyl, NH2) fission is inhibited.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Kemp Elimination Catalyzed by Naturally Occurring Aldoxime Dehydratases, published in 2017, which mentions a compound: 271-95-4, mainly applied to aldoxime dehydratase heme distal histidine catalysis Kemp elimination; Kemp elimination; aldoxime dehydratase; biocatalysis; enzyme promiscuity; heterocycles, Electric Literature of C7H5NO.

Recently, the Kemp elimination reaction has been extensively studied in computational enzyme design of new catalysts, as no natural enzyme has evolved to catalyze this reaction. In contrast to in silico enzyme design, we were interested in searching for Kemp eliminase activity in natural enzymes with catalytic promiscuity. Based on similarities of substrate structures and reaction mechanisms, we assumed that the active sites of naturally abundant aldoxime dehydratases have the potential to catalyze the non-natural Kemp elimination reaction. We found several aldoxime dehydratases that are efficient catalysts of this reaction. Although a few natural enzymes have been identified with promiscuous Kemp eliminase activity, to the best of our knowledge, this is a rare example of Kemp elimination catalyzed by naturally occurring enzymes with high catalytic efficiency.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

HPLC of Formula: 271-95-4. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Physical organic chemistry of benzisoxazoles. I. Mechanism of the base-catalyzed decomposition of benzisoxazoles. Author is Casey, Martha L.; Kemp, D. S.; Paul, Kenneth G.; Cox, Daniel D..

The mechanism of reaction of 5-, 6-, and 7-substituted benzisoxazoles with hydroxide or amines was established as a concerted E-2 elimination yielding o-cyanophenolate anions. With hydroxide in aqueous EtOH, these reactions have a ΔH° in the range of -35 to -39 kcal/mole. The effects of salts and temperature on rates are considered, and the significance of the benzisoxazole system as a new kind of leaving group is discussed.

When you point to this article, it is believed that you are also very interested in this compound(271-95-4)HPLC of Formula: 271-95-4 and due to space limitations, I can only present the most important information.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI