Month: December 2022

Wimmer, Eric published the artcileAn autonomous self-optimizing flow machine for the synthesis of pyridine-oxazoline (PyOX) ligands, Recommanded Product: Picolinonitrile, the main research area is pyridine oxazoline ligand self optimizing flow machine.

Pyridine-oxazoline-type ligands (PyOX) are an important class of chiral ligands for metal-catalyzed asym. transformations. Herein we describe an efficient and reliable flow route which is amenable for the synthesis of PyOX ligands at a scale of hundreds of milligrams per h. Optimal flow conditions were rapidly identified through the assistance of an inhouse built autonomous self-optimizing system integrating a custom-made optimization algorithm derived from the Nelder-Mead and golden section search methods. The preparation of a small library of representative PyOX ligands highlights the practical application of this flow route which should be of primary interest for synthetic chemists developing metal-catalyzed asym. transformations.

Reaction Chemistry & Engineering published new progress about Algorithm. 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

Kamiya, Yusuke published the artcilePrediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning, Computed Properties of 91-15-6, the main research area is intestinal cell monolayer permeability silico TLR machine learning; Caco-2 cells; Machine learning; Multivariate analysis; Octanol–water distribution coefficient; Permeability.

For medicines, the apparent membrane permeability coefficients (Papp) across human colorectal carcinoma cell line (Caco-2) monolayers under a pH gradient generally correlate with the fraction absorbed after oral intake. Furthermore, the in vitro Papp values of 29 industrial chems. were found to have an inverse association with their reported no-observed effect levels for hepatotoxicity in rats. In the current study, we expanded our influx permeability predictions for the 90 previously investigated chems. to both influx and efflux permeability predictions for 207 diverse primary compounds, along with those for 23 secondary compounds Trivariate linear regression anal. found that the observed influx and efflux logPapp values determined by in vitro experiments significantly correlated with mol. weights and the octanol-water distribution coefficients at apical and basal pH levels (pH 6.0 and 7.4, resp.) (apical to basal, r = 0.76, n = 198; and basal to apical, r = 0.77, n = 202); the distribution coefficients were estimated in silico. Further, prediction accuracy was enhanced by applying a light gradient boosting machine learning system (LightGBM) to estimate influx and efflux logPapp values that incorporated 17 and 19 in silico chem. descriptors (r = 0.83-0.84, p < 0.001). The determination in vitro and/or prediction in silico of permeability coefficients across intestinal cell monolayers of a diverse range of industrial chems./food components/medicines could contribute to the safety evaluations of oral intakes of general chems. in humans. Such new alternative methods could also reduce the need for animal testing during toxicity assessment. Biochemical Pharmacology (Amsterdam, Netherlands) published new progress about Algorithm. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Computed Properties of 91-15-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Nakagawa, Masayuki published the artcilePhotonucleophilic reactions of nitrofen, Safety of 4-Hydroxyisophthalonitrile, the main research area is nitrofen photonucleophilic reaction; photolysis nitrofen.

Irradiation of nitrofen (I) [1836-75-5] in the presence of KCN formed 2,4-dichlorobenzonitrile [6574-98-7] and related compounds, whereas the photoreaction with piperidine formed p-nitrophenol [100-02-7] and tarry products from the addnl. reactions of the intermediate 2,4-dichlorophenol [120-83-2] with piperidine. 2,4-Dichlorophenol also reacted with KCN to form 2,4-dicyanophenol [34133-58-9]. These and other photonucleophilic reactions may help to explain the environmental dissipation of many pesticides.

Journal of Agricultural and Food Chemistry published new progress about Photolysis. 34133-58-9 belongs to class nitriles-buliding-blocks, name is 4-Hydroxyisophthalonitrile, and the molecular formula is C8H4N2O, Safety of 4-Hydroxyisophthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Molaei, Somayeh published the artcileOrdered mesoporous SBA-15 functionalized with yttrium(III) and cerium(III) complexes: Towards active heterogeneous catalysts for oxidation of sulfides and preparation of 5-substituted 1H-tetrazoles, Safety of Phthalonitrile, the main research area is sulfoxide tetrazole preparation SBA 15 functionalized yttrium cerium complex; sulfide nitrile oxidation.

Mesoporous SBA-15 was synthesized and modified with 3-chloropropyltrimethoxysilane and then used in immobilization of creatinine groups, which were employed to introduce Y3+ and Ce3+ to give rise to two novel yttrium and cerium catalysts: SBA-15@Creatinine@M (M = Y and Ce). The structures of the SBA-15@Creatinine@M catalysts were determined using various techniques. These catalysts offered outstanding catalytic performances in the oxidation of sulfides to sulfoxides and in the preparation of 5-substituted 1H-tetrazoles. An important characteristic of the SBA-15@Creatinine@M catalysts is that they are very stable without a considerable decrease in their catalytic performance lasting seven cycles.

Applied Organometallic Chemistry published new progress about IR spectra. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Safety of Phthalonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Lee, Chuping published the artcileToward understanding the ionization mechanism of matrix-assisted ionization using mass spectrometry experiment and theory, Application In Synthesis of 91-15-6, the main research area is ionization mechanism MALDI mass spectrometry experiment theory.

Rationale : Matrix-assisted ionization (MAI) mass spectrometry does not require voltages, a laser beam, or added heat to initiate ionization, but it is strongly dependent on the choice of matrix and the vacuum conditions. High charge state distributions of nonvolatile analyte ions produced by MAI suggest that the ionization mechanism may be similar to that of electrospray ionization (ESI), but different from matrix-assisted laser desorption/ionization (MALDI). While significant information is available for MAI using mass spectrometers operating at atm. and intermediate pressure, little is known about the mechanism at high vacuum. Methods : Eleven MAI matrixes were studied on a high-vacuum time-of-flight (TOF) mass spectrometer using a 266. nm pulsed laser beam under otherwise typical MALDI conditions. Detailed comparisons with the commonly used MALDI matrixes and theor. prediction were made for 3-nitrobenzonitrile (3-NBN), which is the only MAI matrix that works well in high vacuum when irradiated with a laser. Results : Screening of MAI matrixes with good absorption at 266 nm but with various degrees of volatility and laser energies suggests that volatility and absorption at the laser wavelength may be necessary, but not sufficient, criteria to explain the formation of multiply charged analyte ions. 3-NBN produces intact, highly charged ions of nonvolatile analytes in high-vacuum TOF using a laser, demonstrating that ESI-like ions can be produced in high vacuum. Theor. calculations and mass spectra suggest that thermally induced proton transfer, which is the major ionization mechanism in MALDI, is not important with the 3-NBN matrix at 266 nm laser wavelength. 3-NBN:analyte crystal morphol. is, however, important in ion generation in high vacuum. Conclusions : The 3-NBN MAI matrix produces intact, highly charged ions of nonvolatile compounds in high-vacuum TOF mass spectrometers with the aid of ablation and/or heating by laser irradiation, and shows a different ionization mechanism from that of typical MALDI matrixes.

Rapid Communications in Mass Spectrometry published new progress about Ionization. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Application In Synthesis of 91-15-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

McEwen, Charles N. published the artcileSublimation Driven Ionization for Use in Mass Spectrometry: Mechanistic Implications, Synthetic Route of 91-15-6, the main research area is mass spectrometry ionization sublimation driven.

Sublimation has been known at least since the middle ages. This process is frequently taught in schools through the use of phase diagrams. Astonishingly, such a well-known process appears to still harbor secrets. Under conditions in which compound sublimation occurs, gas-phase ions are frequently detected using mass spectrometry. This was exploited in matrix-assisted ionization in vacuum (vMAI) by adding analyte to subliming compounds used as matrixes. Good vMAI matrixes were those that ionize the added analyte with high sensitivity, but even matrixes that fail this test often produce ions of likely matrix impurities suggesting that they may be good matrixes for some compound types. We also show that binary matrixes may be manipulated to provide desired properties such as fast analyses and improved sensitivity. These results imply that sublimation in some cases is more complicated than just mols. leaving a surface and that understanding the phys. force responsible, and how the nonvolatile compound becomes charged, could lead to improved ionization efficiency for mass spectrometry. Here we provide insights into this process and an explanation of why this unexpected phenomenon has not previously been reported.

Journal of the American Society for Mass Spectrometry published new progress about Impurities. 91-15-6 belongs to class nitriles-buliding-blocks, name is Phthalonitrile, and the molecular formula is C8H4N2, Synthetic Route of 91-15-6.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Gong, Zi-Jie published the artcileDirect copolymerization of carbon dioxide and 1,4-butanediol enhanced by ceria nanorod catalyst, Safety of Picolinonitrile, the main research area is carbon dioxide butanediol direct copolymerization ceria nanorod catalyst.

Direct copolymerization of CO2 and 1,4-butanediol to yield poly(butylene carbonate) oligomers has been recently realized using CeO2 as a catalyst and 2-cyanopyridine as a dehydrating agent. In this study, CeO2 nanorod and nanocube were synthesized, characterized, and compared their catalytic activities with com. CeO2 nanoparticle and submicronparticle. Reaction testing reveals that CeO2 nanorod exhibits a much higher yield of polycarbonate oligomer than other CeO2 catalysts. Surface characterizations indicate that CeO2 nanorod displays a significantly higher CO2 uptake and stronger interactions with CO2, properties that could be beneficial to activate stable CO2 mol. In-situ IR spectroscopy suggests that bidentate carbonate, i.e., CO2 adsorbs over the CeO2 surface with an oxygen atom and an oxygen vacancy coordinated with a cerium atom, is the key intermediate associated with the observed catalytic activities. These results manifest the importance of surface oxygen vacancy of CeO2 for activating CO2 to proceed non-reductive conversion.

Applied Catalysis, B: Environmental published new progress about Grain size. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Safety of Picolinonitrile.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Liu, Fusheng published the artcileEfficient One Pot Capture and Conversion of CO2 into Quinazoline-2,4(1H,3H)-diones Using Triazolium-Based Ionic Liquids, Application of 2-Aminobenzonitrile(Flakes or Chunks), the main research area is CO quinazolinedione triazolium ionic liquid.

CO2 capture and utilization (CCU) have aroused much attention. In this paper, several novel triazolium-based ionic liquids (ILs) were developed for highly efficient transformation of CO2 into quinazoline-2,4(1H,3H)-diones. The catalytic behaviors such as the effects of IL structures and reaction parameters, catalyst recyclability, and scope of substrates were studied in detail. As compared to the reported homogeneous and heterogeneous catalysts, the [HTMG][Triz] with a tetramethylguanidine cation and a triazole anion exhibited an exceptional activity at 50°C and 1 atm CO2 without any organic solvents. On the basis of the CCU strategy, we first studied the equimolar CO2 capture by the [HTMG][Triz] and one pot conversion of activated CO2 into various quinazoline-2,4(1H,3H)-diones, and good to excellent product yields were obtained. In addition, the catalytic performance for synthesis of quinazoline-2,4(1H,3H)-dione under low concentration of CO2 using a simulated flue gas was studied. The developed triazolium-based ILs could realize simultaneous activation of CO2 and the substrates under ambient conditions, which also have been demonstrated to support the reaction mechanism well. The integrative protocol here shows great significance in the practical synthesis of quinazoline-2,4(1H,3H)-dione and their derivatives from captured CO2 waste under mild conditions. Triazolium-based ionic liquids show exceptional performance for equimolar CO2 capture and subsequent conversion into quinazoline-2,4(1H,3H)-diones under mild conditions.

ACS Sustainable Chemistry & Engineering published new progress about Flue gases. 1885-29-6 belongs to class nitriles-buliding-blocks, name is 2-Aminobenzonitrile(Flakes or Chunks), and the molecular formula is C7H6N2, Application of 2-Aminobenzonitrile(Flakes or Chunks).

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Groen, Aaron C. published the artcileA novel small-molecule inhibitor reveals a possible role of kinesin-5 in anastral spindle-pole assembly, Formula: C10H8FN, the main research area is FCPT ATPase inhibitor kinesin spindle pole assembly.

The tetrameric plus-end-directed motor, kinesin-5, is essential for bipolar spindle assembly. Small-mol. inhibitors of kinesin-5 have been important tools for investigating its function, and some are currently under evaluation as anti-cancer drugs. Most inhibitors reported to date are ‘non-competitive’ and bind to a specific site on the motor head, trapping the motor in an ADP-bound state in which it has a weak but non-zero affinity for microtubules. Here, we used a novel ATP-competitive inhibitor, FCPT, developed at Merck (USA). We found that it induced tight binding of kinesin-5 onto microtubules in vitro. Using Xenopus egg-extract spindles, we found that FCPT not only blocked poleward microtubule sliding but also selectively induced loss of microtubules at the poles of bipolar spindles (and not asters or monoasters). We also found that the spindle-pole proteins TPX2 and γ-tubulin became redistributed to the spindle equator, suggesting that proper kinesin-5 function is required for pole assembly.

Journal of Cell Science published new progress about Centrosome. 97009-67-1 belongs to class nitriles-buliding-blocks, name is 1-(4-Fluorophenyl)cyclopropanecarbonitrile, and the molecular formula is C10H8FN, Formula: C10H8FN.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts

Vogt, Natalja published the artcileThe equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab-initio calculations, Synthetic Route of 100-70-9, the main research area is cyanopyridine electron diffraction microwave rotational constant equilibrium mol structure.

The gas-phase electron diffraction study of 2-cyanopyridine was carried out for the first time. Results of ab-initio structure calculations performed at the CCSD(T) level of theory agree well with the equilibrium structure determined by the electron diffraction method in combination with vibrational spectroscopy data and microwave rotational constants The deviations between them are only a few thousandths of Å units and a few tenths of degree in the bond lengths and bond angles, resp. The structure in the solid state is more different from that in the gas phase. The observed discrepancies between these structures are up to 0.02 Å and 2° in the bond lengths and bond angles, resp. The influence of the ortho-, meta- and para-cyano substituents on the geometry of pyridine ring is discussed. The pyridine ring is noticeably distorted due to cyano substituents. The Cipso-N and/or Cipso-C bond lengths are elongated both in 2-CNP and 4-CNP by 0.004 Å in comparison to those in pyridine, whereas the Cipso-C bond lengths are increased by 0.005 and 0.009 Å in 3-CNP.

Structural Chemistry published new progress about Bond angle. 100-70-9 belongs to class nitriles-buliding-blocks, name is Picolinonitrile, and the molecular formula is C6H4N2, Synthetic Route of 100-70-9.

Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts