Month: November 2022

Flores, Soraya Y. published the artcileFluorinated Iron and Cobalt Phthalocyanine Nanowire Chemiresistors for Environmental Gas Monitoring at Parts-per-Billion Levels, Application of Phthalonitrile, the main research area is fluorinated iron cobalt phthalocyanine nanowire gas sensor environmental monitoring.

Herein, a single-step production for the development of gas sensing devices from unsubstituted and hexadecafluorinated metal phthalocyanines (MPc, M = Fe2+ and Co2+) is explained. The preparation of sensor devices by the direct growth of nanowires on interdigitated electrodes by the vapor transport of the synthesized MPc precursors is discussed, emphasizing a single-step approach. Results using as-prepared devices for the detection of NH3 and NO2 in the ppb range are shown. In agreement with similar MPc sensing materials, response and recovery times fitted using a double-exponential model gave two rate constants: a short one, on the order of minutes for concentrations above 500 ppb, and a long one, on the order of hours. These rate constants are suitable for environmental monitoring of gases in recovery zones, where longer exposure times are critical in the sampling process. Our F16FePc-NW sensor prototypes show a ~10% normalized response toward NH3 at 40 ppb for a measuring time of ~2.5 h at room temperature and measurable responses to concentrations as low as 5 ppb, rendering them applicable to environmental studies.

ACS Applied Nano Materials published new progress about Air pollution monitoring. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Application of Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Thimiopoulos, A. published the artcileAsymmetric phthalocyanines (A3B type) containing aminophenoxy and hydroxyphenyl-diazenyl-phenoxy substituents, Recommanded Product: Phthalonitrile, the main research area is transition metal phthalocyanine complex preparation fluorescence electrochem; DFT mol structure transition metal phthalocyanine complex.

In this research new asym. metal-phthalocyanine complexes (A3B-type), with Zn2+, Co2+ and Ru2+, bearing aminophenoxy and hydroxyphenyl-diazenyl-phenoxy substituents, were synthesized. The synthetic route to asym. Pcs (A3B-type), based on ring expansion method is refined. The photophys. and electrochem. properties of the new phthalocyanines were investigated. In addition to this investigation, a comparative study took place on the effect of the expansion of conjunction on properties of the MPc compound Also, the effect of pH to the ground state electronic absorption spectra of compounds bearing hydroxyphenyl-diazenyl-phenoxy substituents was also studied. Theor. studies (DFT) were also carried out to support the corresponding exptl. results.

Inorganica Chimica Acta published new progress about Electrochemical oxidation. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Recommanded Product: Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Schneider, Christian published the artcileRetrofitting metal-organic frameworks, Related Products of nitriles-buliding-blocks, the main research area is computational retrofitting metal organic framework density functional theory.

The post-synthetic installation of linker mols. between open-metal sites (OMSs) and undercoordinated metal-nodes in a metal-organic framework (MOF) – retrofitting – has recently been discovered as a powerful tool to manipulate macroscopic properties such as the mech. robustness and the thermal expansion behavior. So far, the choice of cross linkers (CLs) that are used in retrofitting experiments is based on qual. considerations. Here, we present a low-cost computational framework that provides experimentalists with a tool for evaluating various CLs for retrofitting a given MOF system with OMSs. After applying our approach to the prototypical system CL@Cu3BTC2 (BTC = 1,3,5-benzentricarboxylate) the methodol. was expanded to NOTT-100 and NOTT-101 MOFs, identifying several promising CLs for future CL@NOTT-100 and CL@NOTT-101 retrofitting experiments The developed model is easily adaptable to other MOFs with OMSs and is set-up to be used by experimentalists, providing a guideline for the synthesis of new retrofitted MOFs with modified physicochem. properties.

Nature Communications published new progress about Density functional theory. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Related Products of nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Poppe, Leszek published the artcileStructural and Thermodynamic Model for the Activation of Cardiac Troponin, Category: nitriles-buliding-blocks, the main research area is cardiac troponin activator structure thermodn model.

Cardiac troponin is a regulatory protein complex located on the sarcomere that regulates the engagement of myosin on actin filaments. Low-mol. weight modulators of troponin that bind allosterically with the calcium ion have the potential to improve cardiac contractility in patients with reduced cardiac function. Here we propose an approach to the rational design of troponin modulators through the combined use of solution NMR and isothermal titration calorimetry methods. In contrast to traditional approaches limited to calcium and activator-bound troponin structures, here we analyzed the structural and thermodn. impact of an activator in the context of the troponin functional cycle. This led us to propose a rationale for developing an efficacious troponin activator.

Biochemistry published new progress about Conformational transition. 936850-33-8 belongs to class nitriles-buliding-blocks, name is 3-Methylazetidine-3-carbonitrile hydrochloride, and the molecular formula is C5H9ClN2, Category: nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Liu, Beibei published the artcileConformational Dynamics-Guided Loop Engineering of an Alcohol Dehydrogenase: Capture, Turnover and Enantioselective Transformation of Difficult-to-Reduce Ketones, Recommanded Product: Picolinonitrile, the main research area is conformation dynamics engineering alc dehydrogenase enantioselective transformation difficult ketone.

Directed evolution of enzymes for the asym. reduction of prochiral ketones to produce enantio-pure secondary alcs. is particularly attractive in organic synthesis. Loops located at the active pocket of enzymes often participate in conformational changes required to fine-tune residues for substrate binding and catalysis. It is therefore of great interest to control the substrate specificity and stereochem. of enzymic reactions by manipulating the conformational dynamics. Herein, a secondary alc. dehydrogenase was chosen to enantioselectively catalyze the transformation of difficult-to-reduce bulky ketones, which are not accepted by the wildtype enzyme. Guided by previous work and particularly by structural anal. and mol. dynamics (MD) simulations, two key residues alanine 85 (A85) and isoleucine 86 (I86) situated at the binding pocket were thought to increase the fluctuation of a loop region, thereby yielding a larger volume of the binding pocket to accommodate bulky substrates. Subsequently, site-directed saturation mutagenesis was performed at the two sites. The best mutant, where residue alanine 85 was mutated to glycine and isoleucine 86 to leucine (A85G/I86L), can efficiently reduce bulky ketones to the corresponding pharmaceutically interesting alcs. with high enantioselectivities (∼99% ee). Taken together, this study demonstrates that introducing appropriate mutations at key residues can induce a higher flexibility of the active site loop, resulting in the improvement of substrate specificity and enantioselectivity.

Advanced Synthesis & Catalysis published new progress about Conformational transition. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Recommanded Product: Picolinonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Zhou, Bohang published the artcileSimple analogues of natural product chelerythrine: Discovery of a novel anticholinesterase 2-phenylisoquinolin-2-ium scaffold with excellent potency against acetylcholinesterase, Application In Synthesis of 1885-29-6, the main research area is cholinesterase inhibitor mol docking butyrylcholinesterase SAR isoquinoline; Acetylcholinesterase; Benzo[c]phenanthridine; Butyrylcholinesterase; Isoquinoline; Molecular docking; Structure-activity relationship.

As simple analogs of the natural compound chelerythrine, a novel anti-cholinesterase 2-phenylisoquinolin-2-ium scaffold was designed by structure imitation. The activity evaluation led to the discovery of seven compounds with potent anti-acetylcholinesterase activity with IC50 values of ≤0.72μM, superior to chelerythrine and standard drugs galantamine. Particularly, compound 8y(I) showed the excellent dual acetylcholinesterase-butyrylcholinesterase inhibition activity, superior to rivastigmine, a dual cholinesterase inhibitor drug. Furthermore, the compounds displayed a competitive anti-acetylcholinesterase mechanism with the substrate and low cytotoxicity. Mol. docking showed that the isoquinoline moiety is embedded in a cavity surrounded by four aromatic residues of acetylcholinesterase by the π-π action. Structure-activity relationship showed that the p-substituents on the C-ring can dramatically improve the anti-acetylcholinesterase activity, while 8-OMe can increase the activity against the two cholinesterases simultaneously. Thus, the title compounds emerged as promising lead compounds for the development of novel cholinesterase inhibitor agents.

European Journal of Medicinal Chemistry published new progress about Cholinesterase inhibitors. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Application In Synthesis of 1885-29-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Silva, Leticia B. published the artcile7-Amine-spiro[chromeno[4,3-b]quinoline-6,1′-cycloalkanes]: Synthesis and cholinesterase inhibitory activity of structurally modified tacrines, Formula: C7H6N2, the main research area is spirochromenoquinolinecycloalkan amine preparation cholinesterase inhibition SAR mol docking; Acetylcholinesterase (AChE); Alzheimer’s disease; Butyrylcholinesterase (BChE); Docking; Quinolone; Spirochromene; Tacrine.

Five new examples of 9,10-chloro(bromo)-7-amine-spiro[chromeno[4,3-b]quinoline-6,1′-cycloalkanes] I [R = H, Me; n = 0, 1,2; Z = 9-chloro, 10-chloro, 9-bromo, etc.] were synthesized at yields of 42-56%, using a sequential one-pot two-step cyclocondensation reaction of three different scaffolds of 2-aminobenzonitriles and the resp. spiro[chroman-2,1′-cycloalkan]-4-ones, and using AlCl3 as the catalyst in a solvent-free method. Subsequently, the five new spirochromeno-quinolines and nine quinolines I were subjected to AChE and BChE inhibitory activity evaluation. The mol. containing a spirocyclopentane derivative I had the highest AChE and BChE inhibitory activity (IC50 = 3.60 and 4.40μM, resp.), and in general, the non-halogenated compounds were better inhibitors of AChE and BChE than the halogenated mols. However, the inhibitory potency of compounds I synthesized was weaker than that of tacrine. By mol. docking simulations, it was found that the size of the spirocarbocyclic moieties I was inversely proportional to the inhibitory activity of the cholinesterases, probably because an increase in the size of the spirocyclic component sterically hindered the interaction of tacrine derivatives with the active site of tested cholinesterases. The findings obtained here was helped in the design and development of new anticholinesterase drugs.

Bioorganic Chemistry published new progress about Cholinesterase inhibitors. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Formula: C7H6N2.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Schneeweis, Arno P. W. published the artcileGame of Isomers: Bifurcation in the Catalytic Formation of Bis[1]benzothieno[1,4]thiazines with Conformation-Dependent Electronic Properties, Category: nitriles-buliding-blocks, the main research area is bisbenzothienothiazine regiosisomer preparation mechanism conformation electronic property.

Two regioisomers of bis[1]benzothieno[1,4]thiazine are unexpectedly obtained by tuning the catalytic conditions of the intermol.-intramol. Buchwald-Hartwig amination. Mechanistic insights and evidence of intermediates support a conclusive mechanistic rationale. Furthermore, a computationally based study on the influence of conformational aspects on the HOMO energy level of anellated 1,4-thiazine paves the way to enhance the electronic properties, thus successfully achieving higher luminescent and easier oxidizable syn-syn bis[1]benzothieno[1,4]thiazines.

Journal of Organic Chemistry published new progress about Buchwald-Hartwig reaction. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Category: nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Latypova, L. R. published the artcileTransformations of 2-Ethyl-2-methyl-2,3-dihydro-1H-indole at the 3-Position, Category: nitriles-buliding-blocks, the main research area is ethyl methyl dihydro indole transformation.

The oxidation of N-acetyl-2-ethyl-2-methyl-2,3-dihydro-1H-indole with pyridinium chlorochromate, CrO3 · 2 Py, or CrO3 gave N-acetyl-2-ethyl-2-methyl-2,3-dihydro-1H-indol-3-one which was hydrolyzed to 2-ethyl-2-methyl-2,3-dihydro-1H-indol-3-one. The latter was reduced with sodium tetrahydridoborate in ethanol to (3RS)-2-ethyl-2-methyl-2,3-dihydro-1H-indol-3-ol and converted to the corresponding 2-ethyl-N-hydroxy-2-methyl-2,3-dihydro-1H-indol-3-imine by treatment with hydroxylamine hydrochloride in methanol. Baeyer-Villiger oxidation of 2-ethyl-2-methyl-2,3-dihydro-1H-indol-3-one and Beckmann rearrangement of its oxime were studied.

Russian Journal of Organic Chemistry published new progress about Baeyer-Villiger oxidation. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Category: nitriles-buliding-blocks.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

D’Amato, Erica M. published the artcileAromatic C-H amination in hexafluoroisopropanol, SDS of cas: 1885-29-6, the main research area is aryl amine preparation regioselective; arene amination.

A direct radical aromatic amination reaction that provides unprotected anilines e.g., 3-O2NC6H4NH2 with an improvement in the substrate scope compared to prior art have been reported. Hydrogen bonding by the solvent hexafluoroisopropanol to anions of cationic species is responsible for increased reactivity and can rationalize the enhancement in substrate scope. These findings may have bearings on radical additions to arenes e.g., nitrobenzene for direct C-H functionalization in general.

Chemical Science published new progress about Amination, regioselective. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, SDS of cas: 1885-29-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts