Category: 271-95-4

Ferris, J. P.; Antonucci, F. R. published the article 《Synthesis of heterocycles by photochemical cyclization of o-substituted benzene derivatives》. Keywords: ring closure benzenes photochem; indazoles irradiation anthranilonitriles; carbazole irradiation anthranilonitriles; benzimidazole irradiation anthranilonitrile; benzoxazole irradiation cyanophenol; benzofuran irradiation ethynylphenol.They researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Name: 1,2-Benzisoxazole. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:271-95-4) here.

Irradiation of anthranilonitrile gave indazole, which on further irradiation gave benzimidazole. Irradiation of N-methyl-and N-phenylanthraniloni-trile gave 17% 1-methylindazole and 87% carbazole, resp. Irradiation of 2-cyanophenol gave 60% benzoxazole and irradiation of o-ethynylphenol gave 60% benzofuran and 20% o-AcC6H4OH.

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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, Journal of Organic Chemistry called On the Magnitude and Specificity of Medium Effects in Enzyme-like Catalysts for Proton Transfer, Author is Hollfelder, Florian; Kirby, Anthony J.; Tawfik, Dan S., which mentions a compound: 271-95-4, SMILESS is C12=CC=CC=C1ON=C2, Molecular C7H5NO, Computed Properties of C7H5NO.

Medium effects are normally studied by comparing the rates of reactions in different solvents. However, medium effects at the active site of enzymes differ dramatically from bulk solvents, both in their diversity (the presence of more than one type of “”solvent””) and in their spatial arrangement. We describe medium effects in a simple catalytic system, obtained by systematic alkylation of a polymeric scaffold bearing amine groups to give synzymes that catalyze the Kemp elimination of benzisoxazoles with remarkable efficiency. Our anal. indicates that catalysis by these synzymes is driven primarily by specific, localized enzyme-like medium effects, and these effects seem to differ dramatically from the nonspecific medium effects (i.e., desolvation activation) exhibited by solvents. Ligand-binding studies indicate that the synzyme active sites provide localized microenvironments affording a combination of hydrophobic and apolar regions on one hand and dipolar, protic, and pos. charged on the other. Such localized microenivronments are not available in bulk solvents. A Bronsted (leaving group) anal. indicates that, in comparison to solvent catalysis, the efficiency of synzyme catalysis shows little sensitivity to leaving group pKa. We show that enzyme-like medium effects alone, in the absence of efficient positioning of the catalytic amine base relative to the substrate, can give rise to rate accelerations as high as 105, for both activated and nonactivated substrates. Supported by the accidental identification of active sites on the surfaces of noncatalytic proteins and the promiscuous activities found in many enzymes, our findings suggest that the interfaces of protein surfaces and their hydrophobic cores provide a microenvironment that is intrinsically active and may serve as a basis for further evolutionary improvements to give proficient and selective enzymes.

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Highly efficient and robust molecular ruthenium catalysts for water oxidation,
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Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 271-95-4, is researched, SMILESS is C12=CC=CC=C1ON=C2, Molecular C7H5NOJournal, Helvetica Chimica Acta called Photochemistry of benzisoxazoles, Author is Heinzelmann, W.; Maerky, M., the main research direction is benzisoxazole alkyl photolysis.Formula: C7H5NO.

Benzisoxazole (I) in diglyme or with MeCN in H2O irradiated with a Hg lamp gives benzoxazole (II) and salicylonitrile (III). Irradn of various 3-alkyl analogs of I in H2O or MeOH gives the corresponding II in approx. quant. yield. However, in hexane and MeCN the secondary salicylamide is produced, and in MeCN with MeOH the salicyl ester results. The reaction mechanisms are discussed and yields are tabulated.

There is still a lot of research devoted to this compound(SMILES：C12=CC=CC=C1ON=C2)Formula: C7H5NO, and with the development of science, more effects of this compound(271-95-4) can be discovered.

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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 《Benzisoxazoles. II》. Authors are Borsche, Walther; Scriba, Wilhelm.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. 6, 2422. In the following the designation C5:C4.CC3 is used to relate C6:C7.C.O1.N2 benzisoxazoles with indazoles. 2-BrC6H4C(:NOH)Ph with MeOH-KOH, heated 6 hrs., gives 68% of 3-phenylbenzisoxazole (I), m. 83°; this may also be prepared without isolation of the oxime. Very surprisingly 2-FC6H4C(:NOH)Ph gives 85% of I. Dropwise addition of 22 g. of 2-BrC6H4COCl to 46 g. Ph2 and 27 g. AlCl3 heated on a water bath, the heating being continued an addnl. 3 hrs., gives 26-7 g. of 4-(2-bromobenzoyl)biphenyl, yellow, m. 90°; heating 3.4 g. with NH2OH.HCl in C5H5N for 16 hrs. gives 2.11 g. of the oxime, m. 187-8°; 3.52 g. of oxime and 10 cc. 2 N NaOH, heated 8 hrs. at 140°, give 2.1 g. of 3-(4-biphenylyl)benzisoxazole, m. 119-20°; if the reaction is carried out with 17 g. of the crude ketone and 10.5 g. NH2OH.HCl with 14 g. KOH in MeOH (heating 22 hrs.), there also results 0.8 g. of an isomer, assumed to be 3-(2-biphenylyl)benzisoxazole, yellow, m. 100-1° (probably formed from 2-BrC6H4C(:NOH)C6H4Ph-2). Use of 0.2 mole of 2-BrC6H4COCl and 0.08 mole of Ph2 gives 20 g. of 4,4′-bis(2-bromobenzoyl)biphenyl, m. 155-6°; the dioxime m. 229-30°(decomposition); 4,4′-bis(3-benzisoxazolyl)biphenyl, yellow, m. 235-6°. 3-Phenylindoxazene (II)(1.95 g.) and Br in AcOH (3 days at room temperature) give 2.4 g. of the 5-Br derivative, m. 88-9°. II and KNO3 with concentrated H2SO4 give a mixture of di-NO2 derivatives which could not be separated by crystallization Reduction of 4 g. of II with 7.5 g. (16 atoms) of Na in 200 cc. boiling EtOH gives 1.25 g. unchanged II and 2.33 g. of o-HOC6H4PhNH2 (Cohen, Monatsh. 15, 653(1894)); di-Ac derivative, m. 141-1.5°; CH2N2 in Me2CO gives isopropylidenemethoxybenzohydrylamine, o-MeOC6H4CH(N:CMe2)Ph, m. 93-4°. II (2.06 g.) and 1.6 g. N2H4.H2O, heated 12 hrs. at 200° (larger quantities should not be used because of the high pressure developed) and the product of 7 such experiments combined, give 1.7 g. PhOH, 1.3 g. of 2-HOC6H4CH2Ph, 0.55 g. of 2-hydroxybenzophenoneazine, yellow, m. 273°, and 0.4 g. of a compound m. 199-200°. 2-BrC6H4Bz (1.45 g.) and N2H4.H2O, heated 12 hrs. at 200° and the product of 6 reactions combined, give 2.9 g. of 3-phenylindazole (III) and 1.9 g. (crude) of 2-BrC6H4CH2Ph. III with an equal volume of HNO3 (d. 1.48) in 4 volumes of AcOH gives a di-NO2 derivative, yellow, m. 127-8°. 2,5-Br(O2N)C6H3Bz and N2H4.H2O, heated 10 hrs. at 140°, give 65% of 3-phenyl-5-nitroindazole, greenish yellow, m. 187-8°; catalytic hydrogenation yields the NH2 derivative (IV), characterized as the Bz derivative, m. 252-3°; 3.45 g. crude IV yields 1.18 g. III when diazotized with iso-AmNO2 and reduced with H3PO2. 2,3,5-MeO(O2N)2C6H2Bz and N2H4.H2O give a nearly quant. yield of 3-phenyl-5,7-dinitroindazole, yellow, m. 278-9°. 2,5-Br(O2N)C6H3Bz (3.06 g.) and PhNHNH2.HCl in MeOH, heated 12 hrs. at 140-50°, give 2.1 g. of 1,3-diphenyl-5-nitroisoindazole, 3.15 g. of which on catalytic reduction (1,3-diphenyl-5-benzoylaminoisoindazole, m. 200-2°) and removal of the NH2 group gives 1.72 g. of 1,3-diphenylisoindazole, m. 100-1°. 2,3,5-MeO(O2N)2C6H2Bz (V) (1.5 g.) and PhNHNH2 give 1.6 g. of 1,3-diphenyl-5,7-dinitroisoindazole, yellow, m. 221-2°. V and NH2OH in MeOH, heated on the water bath for several hrs. gives 85% of 3-phenyl-5,7-dinitroindoxazone.

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

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Pharmacological management of dementia with Lewy bodies with a focus on zonisamide for treating parkinsonism, published in 2021, which mentions a compound: 271-95-4, Name is 1,2-Benzisoxazole, Molecular C7H5NO, COA of Formula: C7H5NO.

A review. Dementia with Lewy bodies (DLB) has no approved symptomatic or disease-modifying treatments in the US and Europe, despite being the second most common cause of neurodegenerative dementia. Herein, the authors briefly review the DLB drug development pipeline, providing a summary of the current pharmacol. intervention studies. They then focus on the anticonvulsant zonisamide, a benzisoxazole derivative with a sulfonamide group and look at its value for treating parkinsonism in DLB. Several new compounds are being tested in DLB, the most innovative being those aimed at decreasing brain accumulation of α-synuclein. Unfortunately, new drug testing is challenging in terms of consistent diagnostic criteria and lack of reliable biomarkers. Few randomized controlled trials (RCTs) are well-designed, with enough power to detect significant drug effects. Levodopa monotherapy can treat the parkinsonism in DLB, but it can cause agitation or visual hallucination worsening. Two Phase II/III RCTs of DLB patients recently reported a statistically significant improvement in motor function in those receiving zonisamide as an adjunctive treatment to levodopa. New biomarker strategies and validated outcome measures for DLB or prodromal DLB may enhance clin. trial design for the development of specific disease-modifying treatments.

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

COA of Formula: C7H5NO. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Self-consistent field molecular orbital calculation for anthranil, benzisoxazole, and benzoxazole. Author is Carson, Susan D.; Rosenberg, Herbert M..

Energy transitions and oscillator strengths for the singlet and triplet states of anthranil, benzisoxazole, and benzoxazole have been calculated by using self-consistent-field M.O. methods. Agreement with exptl. absorption data is quite good for benzisoxazole and benzoxazole, but less satisfactory for anthranil.

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

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Benzisoxazole analogs as glycogen synthase activators, a patent evaluation (WO2011057956), published in 2012, which mentions a compound: 271-95-4, Name is 1,2-Benzisoxazole, Molecular C7H5NO, SDS of cas: 271-95-4.

A review. A small series of benzisoxazole analogs that effectively activate glycogen synthase (GS) was prepared in WO2011057956. These novel GS activators are claimed to be beneficial for the treatment or prophylaxis of metabolic disease and disorders. The 1,2-benzisoxazole-3-ol moiety is utilized in the present patent as a bioisoster of benzoic acid, which has often been employed in prior examples of the GS activators.

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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 Albumin-Catalyzed Proton Transfer.Reference of 1,2-Benzisoxazole.

Bovine serum albumin (BSA) catalyzes the decomposition of substituted benzisoxazoles with surprising efficiency. The pH-rate profile and chem. modification data suggest that a lysine residue acts as a catalytic base, so this protein serves as a valuable counterpart to a previously described antibody catalyst for the same reaction which has a reactive carboxylate residue. The kcat and kcat/Km values are similar in magnitude for both catalysts at their pH optima, although comparison with relevant model system indicates that the antibody carboxylate functions more effectively given its pKa than the intrinsically more reactive primary amine of BSA. The relative catalytic efficiencies of BSA and antibody are discussed in terms of known functionalities at their resp. active sites.

In some applications, this compound(271-95-4)Reference of 1,2-Benzisoxazole is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.

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

Synthetic Route of C7H5NO. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of D-amino acid oxidase inhibitors. Author is Orgovan, Zoltan; Ferenczy, Gyorgy G.; Steinbrecher, Thomas; Szilagyi, Bence; Bajusz, David; Keseru, Gyorgy M..

Optimization of fragment size D-amino acid oxidase (DAAO) inhibitors was investigated using a combination of computational and exptl. methods. Retrospective free energy perturbation (FEP) calculations were performed for benzo[d]isoxazole derivatives, a series of known inhibitors with two potential binding modes derived from X-ray structures of other DAAO inhibitors. The good agreement between exptl. and computed binding free energies in only one of the hypothesized binding modes strongly support this bioactive conformation. Then, a series of 1-H-indazol-3-ol derivatives formerly not described as DAAO inhibitors was investigated. Binding geometries could be reliably identified by structural similarity to benzo[d]isoxazole and other well characterized series and FEP calculations were performed for several tautomers of the deprotonated and protonated compounds Deprotonated compounds are proposed to be the most important bound species owing to the significantly better agreement between their calculated and measured affinities compared to the protonated forms. FEP calculations were also used for the prediction of the affinities of compounds not previously tested as DAAO inhibitors and for a comparative structure-activity relationship study of the benzo[d]isoxazole and indazole series. Selected indazole derivatives were synthesized and their measured binding affinity towards DAAO was in good agreement with FEP predictions.

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

Name: 1,2-Benzisoxazole. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Photoisomerization of 4-hydroxybenzonitrile into 4-hydroxybenzoisonitrile.

In deoxygenated water, methanol, and ethanol, 4-hydroxybenzonitrile (4-HBN) is photoisomerized into 4-hydroxybenzoisonitrile (4-HBIN; 4-isocyanatophenol), which is then hydrolyzed into 4-hydroxyformanilide in acidic medium. In slightly acidic (pH 5.4) or moderately alk. (pH 9.4) solutions as well as in alcs., the reaction proceeds with a chem. yield exceeding 85%. The triplet-triplet absorption of 4-HBN (λmax=300 nm) is detected by transient absorption spectroscopy; the intersystem crossing quantum yields are Fisc=0.14 in neutral water and Fisc=0.45 in ethanol. The triplet is converted into long-lived transients absorbing in the far UV. The cyanophenolate ion (λmax=275 nm) is transiently produced upon excitation of moderately acidic solutions, with a quantum yield of 0.082; this process is possible because of the high acidity of the excited singlet. The anal. of the kinetics of 4-HBIN formation as a function of irradiating photon flux shows that the photoisomerization of 4-HBN is a two-stage photoprocess. According to triplet-quenching studies, the first stage proceeds via the 4-HBN triplet to yield an intermediate capable of absorbing a second UV photon, which then gives 4-HBIN in the second stage. Mechanistic considerations indicate that this intermediate is likely to be an azirine.

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