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The Kemp elimination reaction is the most widely used in the de novo design of new enzymes. The effect of two different kinds of electric fields in the reactions of acetate as a base with benzisoxazole and 5-nitrobenzisoxazole as substrates have been theoretically 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 dielectric 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 electric 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 electric 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 electric 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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Can You Really Do Chemisty Experiments About 5-Chloro-3-phenylbenzo[c]isoxazole

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The effects of zonisamide (3-sulfamoylmethyl-1,2-benzisoxazole), a novel anticonvulsant, on extracellular levels of monoamine and its metabolite in the striatum and hippocampus, and Ca2+ dependent monoamine release in the striatum of freely moving rats were studied by microdialysis. Zonisamide increased dopamine, homovanillic acid and 5-hydroxyindoleacetic acid, and decreased 3,4-dihydroxyphenylacetic acid in the rat striatum. However, zonisamide showed no effect on Ca2+ dependent dopamine release in the rat striatum. In the hippocampus, zonisamide increased dopamine, homovanillic acid, serotonin and 5-hydroxyindoleacetic acid and decreased 3,4-dihydroxyphenylacetic acid. The present results suggest that zonisamide facilitates dopaminergic and serotoninergic neurotransmission but does not affect Ca2+ dependent dopamine release within therapeutic plasma concentrations.

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General relations holding in nucleophilic substitution of hydrogen in para-substituted nitroarenes by phenylacetonitrile carbanion were analyzed in terms of the Klopman reactivity indices. Requirements to the substrate structure were determined, which restrict the scope of application of this method to synthesis of 2,1-benzisoxazole derivatives.

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Photochemistry of 3-chloro-1,2-benzisoxazole 1 in N-2 and Ar matrices at 10 K leads to N-chloro-ketenimine 3 and 2-cyanophenyl-hypochlorite 4. The reaction kinetics and the observed photoisomerization of 3 to 4 indicate that ketenimine 3, possibly formed via an elusive vinylnitrene VN, is an intermediate in the formation of hypochlorite 4. A new pathway involving the formation of 2-cyanophenoxyl radical 5, which was captured only in Ar matrix, was also observed. Radical 5 is possibly formed via photo detachment of CI atom from I (or VN) and might explain the formation of 3-chloro-6-oxocyclohexa-1,4-dienecarbonitrile 2 in N2 and Ar matrices. All the species were characterized by IR spectroscopy and theoretical calculations. The computed geometric and electronic structure of radical 5 is discussed. Overall, the results provided further insight into the mechanism of the photochemistry of 1,2-benzisoxazoles and allowed characterization of new interesting reactive intermediates. (C) 2017 Elsevier B.V. All rights reserved.

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The use of Ph3P/DDQ offers a novel, neutral and highly efficient method for the efficient conversion of 2-hydroxyaryl aldoximes and ketoximes to 1,2-benzisoxazoles in excellent yields at room temperature. (c) 2006 Published by Elsevier Ltd.

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While the job of a research scientist varies, most chemistry careers in research are based in laboratories, where research is conducted by teams following scientific methods and standards.4246-51-9, Name is 3,3′-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine), SMILES is NCCCOCCOCCOCCCN, in an article , author is Katritzky, AR, once mentioned of 4246-51-9, Product Details of 4246-51-9.

Methylation of 2,1-benzisoxazole 4,5-dione 4-oxime 2 using dimethyl sulfate in DMF and in the presence of potassium carbonate gave a substantial yield of isoxazolo[3,4-e][2,1]benzisoxazole 4 by an unexpected cyclization reaction of the O-methylation product 3. (C) 2002 Elsevier Science Ltd. All rights reserved.

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Awesome Chemistry Experiments For 629-25-4

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A series of thirty-six novel 5-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)acetyl)indolin-2one and 5-(2-(4-substitutedpiperazin-1-yl)acetyl)indolin-2-one analogues were synthesized, characterized and screened for their in vitro anti-tubercular activity against Mycobacterium tuberculosis H37Rv strain. These compounds exhibited minimum inhibitory concentration between 1.56 and 50 mu g/mL. Among these derivatives, compounds 10c, 10d, 10j, 10o and 10v (MIC 6.25 mu g/mL) displayed moderate activity, while compounds 10e, 10l, 10q, 10w,10x, 12d, 12e and 12i (MIC 3.12 mu g/mL) showed good anti-tubercular activity and compounds 10f, 10k, 10p, 10r, 12f, 12j and 12k (MIC 1.56 mu g/mL) exhibited excellent anti-tubercular activity. In addition, MTT assay was accomplished on the active analogues of the series against mouse macrophage (RAW 264.7) cells to evaluate the cytotoxic effect of the newly synthesized compounds and selectivity index of the compounds was determined. (C) 2015 The Authors. Published by Elsevier B.V. on behalf of King Saud University.

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UV irradiation of 3-amino-1,2-benzisoxazole isolated in an argon matrix leads to the formation of an amino-spiro-2H-azirine. The amino-spiro-2H-azirine was found to photoisomerize back to 3-amino1,2-benzisoxazole and also to a 1H-diazirine, which isomerizes to a carbodiimide. All the reported species were characterized experimentally by IR spectroscopy and confirmed by comparison with theoretical IR spectra. The discovery of the transformation of an amino-spiro-2H-azirine into a 1H-diazirine is unprecedented in the chemistry of reactive intermediates. (C) 2016 Elsevier Ltd. All rights reserved.

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In the title compound, C18H11ClN4OS, the benzisoxazole and imidazothiadiazole rings are inclined at an angle of 23.81 (7)degrees with respect to each other. The imidazothiadiazole and chlorophenyl rings make a dihedral angle of 27.34 (3)degrees. In the crystal, intermolecular C-H center dot center dot center dot N interactions generate a chain along the c axis and C-H center dot center dot center dot O interactions form centrosymmetric dimers resulting in an R-2(2)(26) graph-set motif. Moreover, the C-H center dot center dot center dot N and S center dot center dot center dot N [3.206 (4) angstrom] interactions links the molecules into R(7) ring motifs. The packing is further stabilized by pi-pi stacking interactions between the thiadiazole rings with a shortest centroid-centroid distance of 3.497 (3) angstrom. In addition, C-H center dot center dot center dot pi interactions are observed in the crystal structure

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Background: Risperidone (RSP) is a benzisoxazole antipsychotic agent used to treat schizophrenia and other psychiatric illnesses in adults and children (including those with autism). After oral administration, RSP is completely absorbed from the gastrointestinal tract and undergoes hydroxylation to yield 9-hydroxyrisperidone (9-OH-RSP), an active metabolite that has a pharmacologic profile and potency similar to RSP. Objectives: The aims of this study were to compare the relative bioavailability of a pharmaceutical-equivalent (test) formulation with a reference formulation of oral RSP 2 mg, both available commercially on the Brazilian pharmaceutical market, and to generate data regarding the oral bioavailability of the tested drug in healthy Brazilian volunteers. Methods: This single-dose, randomized-sequence, open-label, 2-period crossover study was conducted in healthy Brazilian volunteers from August to December 2008. Subjects were randomly assigned to receive the test formulation followed by the reference formulation or vice versa, with a 30-day washout period between doses. Study drugs were administered after a 12-hour overnight fast. For pharmacokinetic analysis, blood samples were drawn at 0 (baseline), 0.25, 0.5, 1, 1.5, 3, 5, 8, 12, 24, 48, 72, 96, and 120 hours after administration. Plasma concentrations of RSP and 9-OH-RSP were determined using LC-MS/MS. The test and reference formulations were to be considered bioequivalent if the 90% CIs for the geometric mean test/reference ratios were within a predetermined range of 80% to 125%, in accordance with the policies of the Brazilian Sanitary Surveillance Agency and the US Food and Drug Administration. Tolerability was determined using clinical assessments, monitoring of vital signs, analysis of laboratory test results, and subject interviews regarding adverse events. Results: A total of 22 subjects were enrolled (11 men, 11 women; mean [SD] age, 32 [12] years [range, 18-58 years]; weight, 70.4 [11.9] kg [range, 50-103 kg]; height, 1.67 [0.08] m [range, 1.56-1.80 m]; and body mass index, 25 [4] kg/m(2) [range, 18-29 kg/m(2)]). For RSP, mean (SD) C-max values were 12.6 (2.7) and 16.0 (2.3) ng/mL for the test and reference formulations, respectively. For 9-OH-RSP, mean C-max values were 17.8 (1.3) and 21.0 (1.7) ng/mL for the test and reference formulations. The 90% CIs for the mean test/reference ratios for RSP C-max, AUC(0-120), and AUC(0-infinity) were 74% to 82%, 75% to 85%, and 76% to 85%, respectively, and 83% to 87%, 75% to 79%, and 75% to 78% for 9-OH-RSP. The related adverse events (headache, low back pain, drowsiness, standing hypotension, local postvenipuncture ecchymoses, insomnia, nausea, and vomiting) were transient and mild. Conclusions: This single-dose study found that the test and reference formulations of oral RSP 2 mg did not meet the Brazilian and US regulatory criteria for bioequivalence in these fasting, healthy volunteers. The study formulations appeared to be well tolerated. (Clin Ther 2010;32:2106-2115) (C) 2010 Elsevier HS Journals, Inc.

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Benzisoxazole – Wikipedia,
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