Month: November 2022

Poe, Ambata published the artcileEffective tuning of ketocyanine derivatives through acceptor substitution, Category: isoxazole, the publication is Chemistry – A European Journal (2015), 21(21), 7721-7725, database is CAplus and MEDLINE.

A series of ketocyanine derivatives possessing bis(diarylamino)fluorenyl donors and variable acceptors installed at the bridging carbon atom were synthesized to investigate how the electronic structure of the dye can be systemically tuned through stabilization of the cyanine-like character of the donor by increasing the acceptor strength. Anal. of the ¹H NMR spectra indicates that the “charge-separated” species dominates in these dyes, given that carbons possessing a pos. or neg. charge in the resonance structures of this state purposefully shift downfield or upfield, resp., depending on the strength of the acceptor moiety. In DAA-Fl-PI, (a fluorenylideneisoxazolone) the acceptor strength and the gain of acceptor aromaticity indicates a predisposition of the separated state, indicated by asymmetry in the ¹H NMR spectrum, as well as uneven distribution of the HOMO on the fluorenyl donor.

Chemistry – A European Journal published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, Category: isoxazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Begue, Didier published the artcileNitrile Imines and Nitrile Ylides: Rearrangements of Benzonitrile N-Methylimine and Benzonitrile Dimethylmethylide to Azabutadienes, Carbodiimides, and Ketenimines. Chemical Activation in Thermolysis of Azirenes, Tetrazoles, Oxazolones, Isoxazolones, and Oxadiazolones, Application In Synthesis of 1076-59-1, the publication is Journal of Organic Chemistry (2014), 79(3), 1247-1253, database is CAplus and MEDLINE.

Flash vacuum thermolysis (FVT) of 1-methyl-5-phenyltetrazole (5b), 2-methyl-5-phenyltetrazole (1b), and 3-methyl-5-phenyl-1,3,4-oxadiazol-2-(3H)-one (3b) affords the nitrile imine (2b), which rearranges in part to N-methyl-N’-phenylcarbodiimide (7b). Another part of 2b undergoes a 1,4-H shift to the diazabutadiene (13). 13 undergoes two chem. activated decompositions, to benzonitrile and CH₂NH and to styrene and N₂. FVT of 2,2-dimethyl-4-phenyl-oxazol-5-(2H)-one (16) at 400 °C yields 3-methyl-1-phenyl-2-azabutadiene (18) in high yield. In contrast, FVT of 3,3-dimethyl-2-phenyl-1-azirene (21) at 600 °C or 4,4-dimethyl-3-phenyl-isoxazolone (20) at 600 °C affords only a low yield of azabutadiene (18) due to chem. activated decomposition of 18 to styrene and acetonitrile. There are two reaction paths from azirene (21): one (path a) leading to nitrile ylide (17) and the major products styrene and acetonitrile and the other (path b) leading to the vinylnitrene (22) and ketenimine (23). The nitrile ylide PhC^–N⁺C-(CH₃)₂ (17) is implicated as the immediate precursor of azabutadiene (18). FVT of either 3-phenylisoxazol-5-(4H)-one (25) or 2-phenylazirene (26) at 600 °C affords N-phenylketenimine (28). The nitrile ylide PhC^–N⁺CH₂ (30) is postulated as a reversibly formed intermediate. N-Phenylketenimine (28) undergoes chem. activated free radical rearrangement to benzyl cyanide. The mechanistic interpretations are supported by calculations of the energies of key intermediates and transition states.

Journal of Organic Chemistry published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, Application In Synthesis of 1076-59-1.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Zhou, Junyu published the artcileTherapeutic effect of parecoxib sodium on prevention of sore throat after laparoscopic cholecystectomy, Related Products of isoxazole, the publication is Jianyan Yixue Yu Linchuang (2021), 18(3), 368-371, database is CAplus.

Objective To observe the efficacy of parecoxib sodium in preventing postoperative sore throat after laparoscopic cholecystectomy. Methods A total of 130 patients with general anesthesia who underwent laparoscopic cholecystectomy from June 2018 to Jan. 2019 in Traditional Chinese Medicine Hospital of Beibei District were selected as research objects, and the patients were gender-specific, aged 21-67 years old, American society of anesthesiologists grade I, II, and were randomly divided into parecoxib sodium group (Group P) and saline group (Group S). Patients in group P received i.v. injection of parecoxib sodium 40 mg 10 min before the end of surgery, and patients in group S received an equal volum of normal saline. Visual analog scale/score (VAS) was recorded immediately after extubation, 2, 6, 12, and 24 h after surgery. The adverse reactions occurred during extubation were observed and recorded. The incidence of pharyngeal complications and the use of patient controlled i.v. analgesia (PCIA) at 6 h postoperatively, and QoR-15 (15-item quality of recovery scale) scores at 24, 48 h after surgery were recorded. Results VAS scores in the group P at the moment of extubation, 2, 6, and 12 h after surgery were lower than those in the group S, the number of PCIA compressions was less than that of the group S, the incidence of adverse reactions during extubation and complications in the throat at 6 h after surgery were significantly lower than those in group S, 15-item recovery quality scale scores at 24 and 48 h after surgery were significantly higher than that in group S, and the differences were statistically significant (P<0.05). Conclusion Parecoxib sodium can effectively reduce the incidence of sore throat after laparoscopic cholecystectomy.

Jianyan Yixue Yu Linchuang published new progress about 198470-85-8. 198470-85-8 belongs to isoxazole, auxiliary class Immunology/Inflammation,COX, name is Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide, and the molecular formula is C13H18N2, Related Products of isoxazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Fernandes, Alessandra A. G. published the artcileGeneral Platform for the Conversion of Isoxazol-5-ones to 3,5-Disubstituted Isoxazoles via Nucleophilic Substitutions and Palladium Catalyzed Cross-Coupling Strategies, Formula: C9H7NO2, the publication is European Journal of Organic Chemistry (2019), 2019(19), 3022-3034, database is CAplus.

A general platform for the conversion of isoxazol-5-ones to 3,5-disubstituted isoxazoles has been developed via a two-step strategy. The first step leads to the formation of 5-(pseudo)halogenated isoxazoles, while in the second, a variety of heteroalkyl-, heteroaryl-, alkyl-, alkenyl-, alkynyl- and aryl-chains can be installed via nucleophilic substitutions or palladium catalyzed cross-coupling reactions.

European Journal of Organic Chemistry published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, Formula: C9H7NO2.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Altieri, Elisa published the artcileAn improved diastereoselective synthesis of spiroazoles using multi-component domino transformations, Formula: C9H7NO2, the publication is Synlett (2010), 2106-2108, database is CAplus.

Spiroisoxazole and spiropyrazole derivatives were obtained in a four-component reaction of active isoxazol- or pyrazol-5-ones with aromatic aldehydes, phenacyl chloride and AcOH-AcONH₄ mixture The reaction sequence is highly chemo- and diastereoselective affording good yields of spiroisoxazoles in refluxing ethanol, while efficient formation of spiropyrazoles is closely related to the use of a microwave-assisted protocol.

Synlett published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, Formula: C9H7NO2.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Pan, Jiunn-Hung published the artcileTheoretical Investigation of Organic Amines as Hole Transporting Materials: Correlation to the Hammett Parameter of the Substituent, Ionization Potential, and Reorganization Energy Level, Safety of 9-(4-Fluorophenyl)-9H-carbazole, the publication is Australian Journal of Chemistry (2009), 62(5), 483-492, database is CAplus.

Theor. calculations on organic amines widely used as hole-transporting materials (HTMs) in multilayer organic light-emitting diodes have been performed. The calculated I_p and the reorganization energy for hole transport (λ₊) of triphenylamine (TPA), 9-phenyl-9H-carbazole (PC), and their derivatives, are found to be related to their Hammett parameter (σ). In this study, the d. functional theory (DFT) calculation is used to optimize 82 TPA and PC derivatives Electronic structures of these compounds in the neutral and the radical-cation states are obtained based on calculations on optimized geometrical structures. The I_p and λ₊ values are derived from calculated heats of formation (or total energy) of the neutral and the radical-cation states. In particular, the calculated I_ps for these derivatives correlate well with the exptl. data. The substitution effect for the mono-substituted TPA and PC is displayed in that the I_ps of the TPA and PC derivatives with electron-donating and -withdrawing substituents are lower and higher than those of TPA and PC, resp. For the effect of substitution position, the para-substituted TPA derivatives have higher I_p and -E^HOMO than those of meta-substituted TPAs. The substitution effects in di- and tri-substituted TPAs are more pronounced than that of mono-substituted ones. According to the results, the calculated I_ps shows an excellent agreement with the exptl. oxidation potentials (E_P/2) in these TPA derivatives Furthermore, these calculation results can be employed to predict electro-luminescent properties for new and improved HTMs.

Australian Journal of Chemistry published new progress about 57103-14-7. 57103-14-7 belongs to isoxazole, auxiliary class Fused Tricycles,Carbazoles, name is 9-(4-Fluorophenyl)-9H-carbazole, and the molecular formula is C18H12FN, Safety of 9-(4-Fluorophenyl)-9H-carbazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Chen, Jiang published the artcileInfluence of flurbiprofen and parecoxib sodium on behavior and spinal cord COX-2 expression in incision pain rats, Category: isoxazole, the publication is Zhongguo Yaowu Yu Linchuang (2014), 14(5), 600-601, database is CAplus.

Forty-eight SD rats were randomly divided into control group, 0.9% NaCl group, flurbiprofen group (0.9 mg/100 g) and parecoxib sodium group (0.6 mg/100 g). Behavior and pain score were observed COX-2 expression was determined by ELISA. Pain score and COX-2 expression of flurbiprofen group and parecoxib sodium group were significantly lower than those in NaCl group (P<0.05). And no significant difference of Pain score and COX-2 expression was found between flurbiprofen group and parecoxib sodium group (P>0.05). Flurbiprofen and parecoxib sodium both inhibits COX-2 expression in spinal cord and showed analgesic effect in incision pain rats.

Zhongguo Yaowu Yu Linchuang published new progress about 198470-85-8. 198470-85-8 belongs to isoxazole, auxiliary class Immunology/Inflammation,COX, name is Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide, and the molecular formula is C19H17N2NaO4S, Category: isoxazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Cui, Xi-shun published the artcileDevelopment and Validation of the Production Process of Parecoxib Sodium Freeze-dried Preparation Based on Quality by Design, Application of Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide, the publication is Zhongguo Yaoxue Zazhi (Beijing, China) (2017), 52(15), 1337-1341, database is CAplus.

To prepare parecoxib sodium freeze-dried preparation, evaluate and validate the feasibility of the production process and quality reliability of the preparation Risk assessment of the production process of parecoxib sodium freeze-dried preparation was performed based on the method of quality by design (QbD). The key steps and key process parameters were identified. The critical quality attributes (CQAs)of the intermediates and final product were clarified, the validation protocol and acceptable standard were accordingly developed, and the production process was validated. The production process of parecoxib sodium freeze-dried preparation met the GMP requirements, and the intermediate and final products met the quality standards The established production process of pareeoxib sodium freeze-dried preparation is feasible and the product quality is controllable.

Zhongguo Yaoxue Zazhi (Beijing, China) published new progress about 198470-85-8. 198470-85-8 belongs to isoxazole, auxiliary class Immunology/Inflammation,COX, name is Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide, and the molecular formula is C19H17N2NaO4S, Application of Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Liu, Xiao-Ke published the artcilePrediction and Design of Efficient Exciplex Emitters for High-Efficiency, Thermally Activated Delayed-Fluorescence Organic Light-Emitting Diodes, Formula: C33H22N4, the publication is Advanced Materials (Weinheim, Germany) (2015), 27(14), 2378-2383, database is CAplus and MEDLINE.

3 Exciplex emitter materials were designed by 50-50% mixing 3 hole-transporting arylamines with a High-T₁ bipolar host. The 3 exciplex emitters show broad and notably red-shifted emission relative to those of the constituting mols. High-T₁ constituting mols. are preferable for designing exciplex emitters with high fluorescence efficiency because the high T₁ of the constituting mols. prevent energy leakage and enable efficient reverse intersystem crossing.

Advanced Materials (Weinheim, Germany) published new progress about 1313391-57-9. 1313391-57-9 belongs to isoxazole, auxiliary class OLED Materials,Red Fluorescence Dopants, name is 3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9H-carbazole, and the molecular formula is C33H22N4, Formula: C33H22N4.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Liu, Xiao-Ke published the artcileNearly 100% Triplet Harvesting in Conventional Fluorescent Dopant-Based Organic Light-Emitting Devices Through Energy Transfer from Exciplex, Category: isoxazole, the publication is Advanced Materials (Weinheim, Germany) (2015), 27(12), 2025-2030, database is CAplus and MEDLINE.

A simple approach for nearly 100% triplet harvesting in conventional fluorescent dopant-based organic LEDs through energy transfer from exciplex is proposed. This approach was realized by (a) using a thermally-activated delayed fluorescence exciplex host to up-convert the triplet excitons to the S₁; (b) using an exciplex host with its HOMO and LUMO close to those of the fluorescent dopant to minimize exciton trapping; (c) using an extremely low dopant concentration to minimize triplet-triplet energy transfer from the host to the dopant. Based on this design, the best C545T-doped device employing TAPC:DPTPCz as host shows a low turn-on voltage of 2.8 V and maximum CE, PE, and EQE of 44.0 cd A^-1, 46.1 lm W^-1, and 14.5%, resp. This approach probably is a general strategy easily extendable to other exciplex host:fluorescent dopant systems.

Advanced Materials (Weinheim, Germany) published new progress about 1313391-57-9. 1313391-57-9 belongs to isoxazole, auxiliary class OLED Materials,Red Fluorescence Dopants, name is 3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9H-carbazole, and the molecular formula is C33H22N4, Category: isoxazole.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem