Category: 271-95-4

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.Acosta-Silva, Carles; Bertran, Joan; Branchadell, Vicenc; Oliva, Antoni researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Related Products of 271-95-4.They published the article 《Kemp Elimination Reaction Catalyzed by Electric Fields》 about this compound( cas:271-95-4 ) in ChemPhysChem. Keywords: benzisoxazole Kemp elimination mechanism elec field effect atomic charge; Kemp elimination reaction; de novo enzyme design; external oriented fields; solvent model based on density; solvent reaction field. We’ll tell you more about this compound (cas:271-95-4).

The Kemp elimination reaction is the most widely used in the de novo design of new enzymes. The effect of two different kinds of elec. fields in the reactions of acetate as a base with benzisoxazole and 5-nitrobenzisoxazole as substrates have been theor. studied. The effect of the solvent reaction field has been calculated using the SMD continuum model for several solvents; we have shown that solvents inhibit both reactions, the decrease of the reaction rate being larger as far as the dielec. constant is increased. The diminution of the reaction rate is especially remarkable between aprotic organic solvents and protic solvents as water, the electrostatic term of the hydrogen bonds being the main factor for the large inhibitory effect of water. The presence of an external elec. field oriented in the direction of the charge transfer (z axis) increases it and, so, the reaction rate. In the reaction of the nitro compound, if the elec. field is oriented in an orthogonal direction (x axis) the charge transfer to the NO2 group is favored and there is a subsequent increase of the reaction rate. However, this increase is smaller than the one produced by the field in the z axis. It is worthwhile mentioning that one of the main effects of external elec. fields of intermediate intensity is the reorientation of the reactants. Finally, the implications of our results in the de novo design of enzymes are discussed.

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

Morton, Andrew; Baase, Walter A.; Matthews, Brian W. published the article 《Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme》. Keywords: lysozyme ligand binding mechanism thermodn.They researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Application of 271-95-4. 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.

To determine the constraints on interactions within the core of a folded protein, the binding of 91 different compounds to an internal cavity created in the interior of phage T4 lysozyme was analyzed by site-directed mutagenesis. The cavity is able to accommodate a variety of small, mainly nonpolar, ligands. Mols. which do not appear to bind include those that are very polar, those that are too large, and those that have appropriate volume and polarity but inappropriate shape. Calorimetric anal. of 16 of these ligands reveals that their free energies of binding are poorly correlated with their solvent-transfer free energies. In addition, their enthalpies of binding are much larger than expected on the basis of transfer of the ligands from an aqueous to a nonpolar liquid phase. The binding energetics were analyzed by dividing the reaction into 3 processes: desolvation, immobilization, and packing. This anal. indicates that all 3 processes contribute to binding specificity. For a subset of these ligands that are structurally related, however, packing interactions in the protein interior are well modeled by the interactions of the ligands with octanol.

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Iranpoor, Nasser; Firouzabadi, Habib; Nowrouzi, Najmeh published the article 《A novel method for the highly efficient synthesis of 1,2-benzisoxazoles under neutral conditions using the Ph3P/DDQ system》. Keywords: aldoxime hydroxyaryl intramol heterocyclization triphenylphosphine dichlorodicyanobenzoquinone; ketoxime hydroxyaryl intramol heterocyclization triphenylphosphine dichlorodicyanobenzoquinone; benzisoxazole derivative preparation; triphenylphosphine dichlorodicyanobenzoquinone intramol heterocyclization reagent.They researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).COA of Formula: C7H5NO. 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.

The use of Ph3P/DDQ offered a novel, neutral and highly efficient method for the conversion of 2-hydroxyaryl aldoximes and ketoximes to 1,2-benzisoxazoles, e.g., I (R = H, OH, Me or Et) in excellent yields at room temperature

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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 Application of the semiempirical M.O.-L.C.A.O. method to indoxazene and anthranil, published in 1960, which mentions a compound: 271-95-4, Name is 1,2-Benzisoxazole, Molecular C7H5NO, Application of 271-95-4.

The structures and properties of the 2 benzisoxazoles, indoxazene (I) and anthranil (II) is discussed in the light of a simple M.O.-L.C.A.O. treatment with inclusion of overlap and the results of calculations by use of the parameters of Orgel, et al. (CA 45, 7398h) are given. The practically equal values of the dipole moments of I and II were substantially reproduced and explained. The predicted comparatively good stability of I and II is to be attributed to the stabilizing effect of the fused benzene ring; the peculiar properties of II in comparison with similar isoxazole derivatives are correctly interpreted in the frame of the method used, under the assumption that II is actually an isoxazole derivative; and that the reactivities of I and II appear to agree with the charges found for their π-electron systems.

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

Category: ruthenium-catalysts. 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 Selective estrogen receptor modulators: recent developments in design, structural studies and clinical applications. Author is Keely, N. O.; Meegan, M. J..

A review. Nuclear receptors (NRs) play a key role in many cellular functions through specific gene expression regulation and are targeted by a large number of both endogenous and exogenous ligands. The estrogen receptor (ER), a member of the nuclear receptor family, mainly acts as a DNA-binding transcription factor. The estrogen receptor exists primarily in two isoforms: ERα and ERβ. The distribution of the two isoforms is not uniform amongst all tissue types and allows for a means of selectively targeting specific tissues such as breast or bone tissue. In addition, ER ligands can possess different degrees of agonistic/antagonistic function within different tissue types – leading to the paradigm of what is referred to as selective estrogen receptor modulator (SERM) and selective estrogen receptor subtype modulator (SERSM) ligands. Advances in the area of structural biol., coupled with improved computational resources, has lead to a greater degree of information and knowledge regarding the estrogen receptor and its complex mode of action. A number of high-affinity binding, estrogen-receptor ligands have been developed – greatly aided through the combined implementation of crystallog., structural biol. and medicinal chem. processes. In this review, examples of the more recently developed benzopyran-, benzoxepin-, diphenylamine-, anthranylaldoxime-, salicylaldoxime-, benzisoxazole- chroma-quinoline-, dihydronezoxathiins-, dihydrobenzo-dithiins-, tetrahydrofluorenone-, indazole- and benzoxazole-based SERMs and SERSMs are discussed with the aim of highlighting the key points of the structure-activity relationship and development stages involved in achieving potent and selective ER ligands.

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

Safety of 1,2-Benzisoxazole. 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 Psychotherapeutic drugs: antipsychotic and anxiolytic agents. Author is Booth, Raymond G..

A review on schizophrenia, and anxiety and anxiety disorders, including phenothiazine class, thioxanthine class, benzamide class, benzazepines, benzisoxazole and benzisothiazoles, miscellaneous anti psychotic agents, benzodiazepines, and miscellaneous anxiolytic agents.

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

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.Frushicheva, Maria P.; Cao, Jie; Warshel, Arieh researched the compound: 1,2-Benzisoxazole( cas:271-95-4 ).Safety of 1,2-Benzisoxazole.They published the article 《Challenges and Advances in Validating Enzyme Design Proposals: The Case of Kemp Eliminase Catalysis》 about this compound( cas:271-95-4 ) in Biochemistry. Keywords: Kemp eliminase computer design valence bond. We’ll tell you more about this compound (cas:271-95-4).

One of the fundamental challenges in biotechnol. and biochem. is the ability to design effective enzymes. Despite recent progress, most of the advances on this front have been made by placing the reacting fragments in the proper places, rather than by optimizing the preorganization of the environment, which is the key factor in enzyme catalysis. Thus, rational improvement of the preorganization would require approaches capable of evaluating reliably the actual catalytic effect. This work considers the catalytic effects in different Kemp eliminases as a benchmark for a computer-aided enzyme design. It is shown that the empirical valence bond provides a powerful screening tool, with significant advantages over current alternative strategies. The insights provided by the empirical valence bond calculations are discussed with an emphasis on the ability to analyze the difference between the linear free energy relationships obtained in solution and those found in the enzymes. We also point out the trade-off between the reliability and speed of the calculations and try to determine what it takes to realize reliable computer-aided screening.

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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, Polish Journal of Chemistry called Kinetics and mechanism of intramolecular cyclocondensation of potassium oxime-O-sulfonates of 2-hydroxybenzenecarbonyl compounds to benzazoles, Author is Suwinski, J.; Walczak, K., the main research direction is intramol cyclocondensation hydroxybenzaldehyde hydroxyacetophenone potassium oximesulfonate.Safety of 1,2-Benzisoxazole.

The effects of pH, buffer concentration and temperature on conversion rate of potassium oxime-O-sulfonates of 2-hydroxybenzaldehyde and 2-hydroxyacetophenone 2-HOC6H4CR:NOSO3-K+ (R = H, Me, resp.) to benzisoxazole or 2-methylbenzoxazole (I and II, resp.) were examined The mechanisms of both reactions have been proposed.

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Highly efficient and robust molecular ruthenium catalysts for water oxidation,
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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, Research Support, U.S. Gov’t, Non-P.H.S., Research Support, U.S. Gov’t, P.H.S., Journal of the American Chemical Society called Nonspecific medium effects versus specific group positioning in the antibody and albumin catalysis of the base-promoted ring-opening reactions of benzisoxazoles, Author is Hu, Yunfeng; Houk, K. N.; Kikuchi, Kazuya; Hotta, Kinya; Hilvert, Donald, which mentions a compound: 271-95-4, SMILESS is C12=CC=CC=C1ON=C2, Molecular C7H5NO, HPLC of Formula: 271-95-4.

The mechanisms by which solvents, antibodies, and albumins influence the rates of base-catalyzed reactions of benzisoxazoles have been explored theor. New exptl. data on substituent effects and rates of reactions in several solvents, in an antibody, and in an albumin are reported. Quantum mech. calculations were carried out for the reactions in water and acetonitrile, and docking of the transition state into a homol. model of antibody 34E4 and an x-ray structure of human serum albumin was accomplished. A microenvironment made up of catalytic polar groups (glutamate in antibody 34E4 and lysine in human serum albumin) surrounded by relatively nonpolar groups is present in both catalytic proteins.

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Highly efficient and robust molecular ruthenium catalysts for water oxidation,
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Synthetic Route of C7H5NO. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Photolysis of benz- and naphthisoxazoles: evidence for the intermediate formation of azirines. Author is Grellmann, K. H.; Tauer, E..

Benzisoxazole I (R = H) and naphthisoxazoles II and III gave oxazoles IV (R = H), V, and VI, resp., on photolysis in polar or nonpolar solvents. I (R = Me, Ph) gave IV (R = Me, Ph) on photolysis in polar solvents. IR and UV spectra of the intermediates indicated that they were azirenes, e.g., VII.

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