Tag: M.W=50-100

Bagal, Sharan K. published the artcileDiscovery and Optimization of Selective Na_v1.8 Modulator Series That Demonstrate Efficacy in Preclinical Models of Pain, Product Details of C4H6N2, the publication is ACS Medicinal Chemistry Letters (2015), 6(6), 650-654, database is CAplus and MEDLINE.

Voltage-gated sodium channels, in particular Na_v1.8, can be targeted for the treatment of neuropathic and inflammatory pain. Herein, we described the optimization of Na_v1.8 modulator series to deliver subtype selective, state, and use-dependent chem. matter that is efficacious in preclin. models of neuropathic and inflammatory pain.

ACS Medicinal Chemistry Letters published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Product Details of C4H6N2.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Brzyska, Agnieszka published the artcileSolvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study, Application of 1-Methylpyrazole, the publication is New Journal of Chemistry (2015), 39(12), 9627-9640, database is CAplus.

We have investigated solvent effect on the nitrogen chem. shifts in a series of 1-methylazoles. The detailed results for 1-methylazoles – systems containing one (1-methylpyrrole), two (diazoles), three (triazoles) and four (tetrazoles) nitrogen atoms in the heteroaromatic ring – have been presented. We have examined twenty six popular DFT functionals to calculate the nitrogen magnetic shielding constants in the gas phase and 12 different solvents within the conductor-like screening model (COSMO) and the explicit solvation model (ESM), as well as their combination (ESM + COSMO) in the case of water solutions The vibrational corrections for the analyzed systems have been also reported. Addnl., the solvent effect on the nitrogen chem. shifts has been analyzed in terms of its direct and indirect contributions. Our theor. vibrationally corrected results properly reproduce the exptl. data. In the calculations of N NMR chem. shifts, the best results were achieved with the B97-2 functional with the mean absolute error as small as 3 ppm for a range exceeding 270 ppm in the tested azole systems.

New Journal of Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Application of 1-Methylpyrazole.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Kudashev, Anton published the artcileSite-Selective Pd-Catalyzed C(sp³)-H Arylation of Heteroaromatic Ketones, Recommanded Product: 1-Methylpyrazole, the publication is Chemistry – A European Journal (2021), 27(70), 17688-17694, database is CAplus and MEDLINE.

A ligand-controlled site-selective C(sp³)-H arylation of heteroaromatic ketones had been developed using Pd catalysis to gave ArC(O)CHR¹CH₂R² [Ar = thiazol-2-yl, 2-pyridyl, 2-quinolyl, etc.; R¹ = Ph, 4-MeC₆H₄, 2-naphthyl, etc.; R² = H, Me, ph, etc.]. The reaction occurred selectively at the α- or β-position of the ketone side-chain. The switch from α- or β-arylation was realized by addition of a pyridone ligand. The α-arylation process showed broad scope and high site- and chemoselectivity, whereas the β-arylation was more limited. Mechanistic investigations suggested that α-arylation occurs through C-H activation/oxidative addition/reductive elimination whereas β-arylation involves desaturation and aryl insertion.

Chemistry – A European Journal published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Recommanded Product: 1-Methylpyrazole.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Zhakupbekova, Aray published the artcileQuantification of trace transformation products of rocket fuel unsymmetrical dimethylhydrazine in sand using vacuum-assisted headspace solid-phase microextraction, Formula: C4H6N2, the publication is Environmental Science and Pollution Research (2022), 29(22), 33645-33656, database is CAplus and MEDLINE.

Quantification of unsym. dimethylhydrazine transformation products in solid samples is an important stage in monitoring of environmental pollution caused by heavy rockets launches. The new method for simultaneous quantification of unsym. dimethylhydrazine transformation products in sand samples using vacuum-assisted headspace solid-phase microextraction without addition of water followed by gas chromatog.-mass spectrometry is proposed. Decreasing air evacuation time from 120 to 20 s at 23°C resulted in increased responses of analytes by 25-46% and allowed obtaining similar responses as after evacuation at -30°C. The best combination of responses of analytes and their relative standard deviations (RSDs) was achieved after air evacuation of a sample (m = 1.00 g) for 20 s at 23°C, incubation for 30 min at 40°C, and 30-min extraction at 40°C by Carboxen/polydimethylsiloxane (Car/PDMS) fiber. The method was validated in terms of linearity (R²=0.9912-0.9938), limits of detection (0.035 to 3.6 ng g^-1), limits of quantification (0.12-12 ng g^-1), recovery (84-97% with RSDs 1-11%), repeatability (RSDs 3-9%), and reproducibility (RSDs 7-11%). It has a number of major advantages over existing methods based on headspace solid-phase microextraction-lower detection limits, better accuracy and precision at similar or lower cost of sample preparation The developed method was successfully applied for studying losses of analytes from open vials with model sand spiked with unsym. dimethylhydrazine transformation products. It can be recommended for anal. of trace concentrations of unsym. dimethylhydrazine transformation products when studying their transformation, migration and distribution in contaminated sand.

Environmental Science and Pollution Research published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C15H24BN3O2, Formula: C4H6N2.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Box, John R. published the artcileDirect electrochemical hydrodefluorination of trifluoromethyl ketones enabled by non-protic conditions, Quality Control of 930-36-9, the publication is Chemical Science (2021), 12(30), 10252-10258, database is CAplus and MEDLINE.

CF₂H groups are unique due to the combination of their lipophilic and hydrogen bonding properties. The strength of H-bonding is determined by the group to which it is appended. Several functional groups have been explored in this context including O, S, SO and SO₂ to tune the intermol. interaction. Difluoromethyl ketones are under-studied in this context, without a broadly accessible method for their preparation Herein, authors describe the development of an electrochem. hydrodefluorination of readily accessible trifluoromethyl ketones. The single-step reaction at deeply reductive potentials is uniquely amenable to challenging electron-rich substrates and reductively sensitive functionality. Key to this success is the use of non-protic conditions enabled by an ammonium salt that serves as a reductively stable, masked proton source. Anal. of their H-bonding has revealed difluoromethyl ketones to be potentially highly useful dual H-bond donor/acceptor moieties.

Chemical Science published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Quality Control of 930-36-9.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

de Oliveira, Marcelo T. published the artcilePrediction of ¹⁵N NMR chemical shifts for nitrogenated aromatic compounds, Recommanded Product: 1-Methylpyrazole, the publication is ARKIVOC (Gainesville, FL, United States) (2020), 113-122, database is CAplus.

Building on recent developments, we compare performance of two distinct protocols, namely SMD-mPW1PW91/6-311+G(2d,p) and CPCM-OLYP/pcSseg-2, for the computation of ¹⁵N chem. shifts of nitrogenated aromatic compounds The latter shows best overall performance (MAD 5.3 ppm) albeit results in chloroform favors the former.

ARKIVOC (Gainesville, FL, United States) published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Recommanded Product: 1-Methylpyrazole.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Gerstenberger, Brian S. published the artcileDiscovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases, Computed Properties of 930-36-9, the publication is Journal of Medicinal Chemistry (2020), 63(22), 13561-13577, database is CAplus and MEDLINE.

Tyrosine kinase 2 (TYK2) is a member of the JAK kinase family that regulates signal transduction downstream of receptors for the IL-23/IL-12 pathways and type I interferon family, where it pairs with JAK2 or JAK1, resp. On the basis of human genetic and emerging clin. data, a selective TYK2 inhibitor provides an opportunity to treat autoimmune diseases delivering a potentially differentiated clin. profile compared to currently approved JAK inhibitors. The discovery of an ATP-competitive pyrazolopyrazinyl series of TYK2 inhibitors was accomplished through computational and structurally enabled design starting from a known kinase hinge binding motif. With understanding of PK/PD relationships, a target profile balancing TYK2 potency and selectivity over off-target JAK2 was established. Lead optimization involved modulating potency, selectivity, and ADME properties which led to the identification of the clin. candidate PF-06826647 (22).

Journal of Medicinal Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Computed Properties of 930-36-9.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Revelant, Germain published the artcileExploring S1 plasticity and probing S1′ subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors, Safety of 1-Methylpyrazole, the publication is Bioorganic & Medicinal Chemistry (2015), 23(13), 3192-3207, database is CAplus and MEDLINE.

In order to probe the S1 and S1′ mammalian aminopeptidase N subsites, racemic 1- or 4-substituted 7-aminobenzocyclohepten-6-ones, e.g. I [R = Br, Cl, Ph, etc.] were synthesized and evaluated for their ability to inhibit mammalian aminopeptidase N. The authors focused on improving the physicochem. and ADME properties of this series by targeting lipophilicity and LELP score. Some 4-heteroaryl substituted analogs displayed reduced lipophilicity and enhanced inhibition potency with K_i values in the nanomolar range.

Bioorganic & Medicinal Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C4H6N2, Safety of 1-Methylpyrazole.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics