Month: April 2022

Recommanded Product: 66-71-7. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1,10-Phenanthroline, is researched, Molecular C12H8N2, CAS is 66-71-7, about Rationalization on high-loading iron and cobalt dual metal single atoms and mechanistic insight into the oxygen reduction reaction. Author is Jiang, Min; Wang, Fei; Yang, Fan; He, Hao; Yang, Jian; Zhang, Wei; Luo, Jiayan; Zhang, Jiao; Fu, Chaopeng.

Rational design of single-atom catalysts (SACs) with high metal loadings is essential to enhance the sluggish kinetics of oxygen reduction reactions in metal-air batteries and proton-exchange membrane fuel cells (PEMFCs). Herein, an effective plasma engineering strategy to construct Fe/Co dual single atoms densely dispersed on porous nitrogen-doped carbon nanofibers (Fe, Co SAs-PNCF) with a high mass loading of 9.8 wt% is proposed without any acid leaching. The electrocatalyst exhibits superior ORR performances in both alk. and acidic media (e.g., Eonset = 1.04 V and E1/2 = 0.93 V). The N3-Fe-Co-N3 moieties are identified to be the main active sites by X-ray absorption spectroscopy (XAS) and d. functional theory calculations The in situ XAS and Raman spectroscopy quantitively reveal the decrease in oxidation states of Fe/Co and the increase in bond lengths of the Fe-N/Co-N in the N3-Fe-Co-N3 during the ORR. Benefitting from the high loading of single atoms and enhanced activity, the Fe, Co SAs-PNCF endows the Al-air batteries and PEMFCs with excellent discharge performances, demonstrating promising practical applications.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Potassiumtris(1-pyrazolyl)borohydride(SMILESS: [BH-](N1N=CC=C1)(N2N=CC=C2)N3N=CC=C3.[K+],cas:18583-60-3) is researched.Electric Literature of C7H6BrI. The article 《Slow magnetic relaxation in homoleptic trispyrazolylborate complexes of neodymium(III) and uranium(III)》 in relation to this compound, is published in Dalton Transactions. Let’s take a look at the latest research on this compound (cas:18583-60-3).

Lanthanide- and actinide-based single-mol. magnets are rapidly gaining prominence due to the unique properties of f-orbitals, yet no direct comparison of slow magnetic relaxation of an isostructural and valence isoelectronic lanthanide and actinide complex exists. The authors present the dynamic magnetic properties of two f-element single-mol. magnets, NdTp3 and UTp3 (Tp- = trispyrazolylborate), demonstrating that, although neither complex displays the full anisotropy barrier predicted from its electronic structure, relaxation is slower in the U congener. Magnetic dilution studies performed with NdTp3 reveal that, while intermol. interactions partially account for the faster relaxation dynamics, they are not uniquely responsible.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 16004-15-2, is researched, SMILESS is IC1=CC=C(CBr)C=C1, Molecular C7H6BrIJournal, Article, Journal of Medicinal Chemistry called Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity, Author is Yamada, Yousuke; Takashima, Hajime; Walmsley, David Lee; Ushiyama, Fumihito; Matsuda, Yohei; Kanazawa, Harumi; Yamaguchi-Sasaki, Toru; Tanaka-Yamamoto, Nozomi; Yamagishi, Junya; Kurimoto-Tsuruta, Risa; Ogata, Yuya; Ohtake, Norikazu; Angove, Hayley; Baker, Lisa; Harris, Richard; Macias, Alba; Robertson, Alan; Surgenor, Allan; Watanabe, Hayato; Nakano, Koichiro; Mima, Masashi; Iwamoto, Kunihiko; Okada, Atsushi; Takata, Iichiro; Hitaka, Kosuke; Tanaka, Akihiro; Fujita, Kiyoko; Sugiyama, Hiroyuki; Hubbard, Roderick E., the main research direction is non hydroxamate PaLpxC inhibitor fragment discovery synthesis antibacterial.Electric Literature of C7H6BrI.

UDP-3-O-acyl-N-acetylglucosamine deacetylase (LpxC) is a zinc metalloenzyme that catalyzes the first committed step in the biosynthesis of Lipid A, an essential component of the cell envelope of Gram-neg. bacteria. The most advanced, disclosed LpxC inhibitors showing antibacterial activity coordinate zinc through a hydroxamate moiety with concerns about binding to other metalloenzymes. Here, we describe the discovery, optimization, and efficacy of two series of compounds derived from fragments with differing modes of zinc chelation. A series was evolved from a fragment where a glycine moiety complexes zinc, which achieved low nanomolar potency in an enzyme functional assay but poor antibacterial activity on cell cultures. A second series was based on a fragment that chelated zinc through an imidazole moiety. Structure-guided design led to a 2-(1S-hydroxyethyl)-imidazole derivative exhibiting low nanomolar inhibition of LpxC and a min. inhibitory concentration (MIC) of 4μg/mL against Pseudomonas aeruginosa, which is little affected by the presence of albumin.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Application In Synthesis of (S)-1-(Dimethylamino)propan-2-ol. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: (S)-1-(Dimethylamino)propan-2-ol, is researched, Molecular C5H13NO, CAS is 53636-17-2, about Structure-Guided Evolution of Potent and Selective CHK1 Inhibitors through Scaffold Morphing. Author is Reader, John C.; Matthews, Thomas P.; Klair, Suki; Cheung, Kwai-Ming J.; Scanlon, Jane; Proisy, Nicolas; Addison, Glynn; Ellard, John; Piton, Nelly; Taylor, Suzanne; Cherry, Michael; Fisher, Martin; Boxall, Kathy; Burns, Samantha; Walton, Michael I.; Westwood, Isaac M.; Hayes, Angela; Eve, Paul; Valenti, Melanie; de Haven Brandon, Alexis; Box, Gary; van Montfort, Rob L. M.; Williams, David H.; Aherne, G. Wynne; Raynaud, Florence I.; Eccles, Suzanne A.; Garrett, Michelle D.; Collins, Ian.

Pyrazolopyridine lead inhibitors with micromolar affinities for the checkpoint kinase CHK1 and selective for CHK1 against CHK2 were refined by fragment-growing and scaffold morphing strategies to generate the isoquinolinylaminopyrazinecarbonitrile I as a potent and selective inhibitor of CHK1 [IC50 (CHK1) = 13 nM, IC50 (CHK2) = > 100 μM] as a potential antitumor agent. Scaffold morphing was used to improve the CHK1 potency and selectivity, synthetic accessibility, and novelty of the inhibitors; the inhibitor core was changed from pyrimido[2,3-b]azaindole to pyrazinylpyrimidinamine to imidazo[4,5-c]pyridine and isoquinoline. The toxicities, lipophilicities, and polar surface areas of selected compounds were determined, while ligand efficiencies were determined for the compounds prepared and tested; the microsomal stability and oral bioavailability of I in mice were determined I potentiated the efficacies of irinotecan and gemcitabine in SW620 human colon carcinoma xenografts in nude mice but had no effect on its own. The structures of six kinase inhibitors including I bound to the CHK1 kinase domain were determined by x-ray crystallog.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Quality Control of 3-Iodo-1H-indazol-5-amine. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 3-Iodo-1H-indazol-5-amine, is researched, Molecular C7H6IN3, CAS is 599183-36-5, about The discovery of orally bioavailable tyrosine threonine kinase (TTK) inhibitors: 3-(4-(heterocyclyl)phenyl)-1H-indazole-5-carboxamides as anticancer agents. Author is Liu, Yong; Lang, Yunhui; Patel, Narendra Kumar; Ng, Grace; Laufer, Radoslaw; Li, Sze-Wan; Edwards, Louise; Forrest, Bryan; Sampson, Peter B.; Feher, Miklos; Ban, Fuqiang; Awrey, Donald E.; Beletskaya, Irina; Mao, Guodong; Hodgson, Richard; Plotnikova, Olga; Qiu, Wei; Chirgadze, Nickolay Y.; Mason, Jacqueline M.; Wei, Xin; Lin, Dan Chi-Chia; Che, Yi; Kiarash, Reza; Madeira, Brian; Fletcher, Graham C.; Mak, Tak W.; Bray, Mark R.; Pauls, Henry W..

The acetamido and carboxamido substituted 3-(1H-indazol-3-yl)benzenesulfonamides are potent TTK inhibitors. However, they display modest ability to attenuate cancer cell growth; their physicochem. properties, and attendant pharmacokinetic parameters, are not drug-like. By eliminating the polar 3-sulfonamide group and grafting a heterocycle at the 4 position of the Ph ring, potent inhibitors with oral exposure were obtained. An x-ray cocrystal structure and a refined binding model allowed for a structure guided approach. Systematic optimization resulted in novel TTK inhibitors, namely 3-(4-(heterocyclyl)phenyl)-1H-indazole-5-carboxamides. Compounds incorporating the 3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl bicyclic system were potent (TTK IC50 < 10 nM, HCT116 GI50 < 0.1 μM), displayed low off-target activity (>500×), and microsomal stability (T1/2 > 30 min). A subset was tested in rodent PK and mouse xenograft models of human cancer. Compound I (CFI-401870) recapitulated the phenotype of TTK RNAi, demonstrated in vivo tumor growth inhibition upon oral dosing, and was selected for preclin. evaluation.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Tetrahedron Letters called Total synthesis of macrosphelide A by way of palladium-catalyzed carbonylative esterification, Author is Kusaka, Shin-ichi; Dohi, Suguru; Doi, Takayuki; Takahashi, Takashi, which mentions a compound: 53562-86-0, SMILESS is C[C@H](O)CC(OC)=O, Molecular C5H10O3, SDS of cas: 53562-86-0.

The total synthesis of macrosphelide A (I) has been achieved with a highly convergent and efficient strategy. Key steps include the preparation of seco-acid II using sequential carbonylative esterification, and subsequent macrolactonization.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Related Products of 2343-22-8. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 5-Fluoroindoline, is researched, Molecular C8H8FN, CAS is 2343-22-8, about Dual-Active-Sites Design of Co@C Catalysts for Ultrahigh Selective Hydrogenation of N-Heteroarenes. Author is Zhang, Sai; Gan, Jie; Xia, Zhaoming; Chen, Xiao; Zou, Yong; Duan, Xuezhi; Qu, Yongquan.

Herein, a general yet powerful strategy to design and fabricate dual-active-sites Co@C core-shell nanoparticle for boosting selective hydrogenation of various N-heteroarenes was reported. It could break the limitation of scaling relation on traditional metal surfaces and thus afford unprecedentedly high selectivity, activity and stability. Combining kinetics anal. and DFT calculations with multiple techniques directly unveil that the critical porous carbon shell with a pore size of 0.53 nm not only allowed H2 diffusion to Co sites for activation and blocked accessibility of N-heteroarenes but also catalyzed hydrogenation of N-heteroarenes via hydrogen spillover from Co sites. In addition, the presence of surface/subsurface carbon at the Co sites showed high anti-sulfur poisoning and anti-oxidant capability. This work was valuable for guiding the design and manipulation of cost-effective and robust hydrogenation catalysts.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Computed Properties of C9H7NO3. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 6-Acetylbenzo[d]oxazol-2(3H)-one, is researched, Molecular C9H7NO3, CAS is 54903-09-2, about “”Fries Like”” Rearrangement: a novel and efficient method for the synthesis of 6-acyl-2(3H)-benzoxazolones and 6-acyl-2(3H)-benzothiazolones. Author is Ucar, Huseyin; Van derpoorten, Kim; Depovere, Paul; Lesieur, Daniel; Isa, Majed; Masereel, Bernard; Delarge, Jacques; Poupaert, Jacques H..

6-Acyl-2(3H)-benzoxazolone and 6-acyl-2(3H)-benzothiazolone derivatives have particularly interesting antiinflammatory, antiepileptic, analgesic and antiviral properties. A method of acylation on the 6-position of 2(3H)-benzoxazolone and 2(3H)-benzothiazolone which consists in a two-step procedure involving migration of the acyl group from the N-position to the 6-position of the heterocycle, at 165° and catalyzed by AlCl3 is reported. This new procedure is more efficient with regard to the consumption of AlCl3 and the yield (76-90%) than other acylation methods previously described.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Zhang, Jianbo; Chang, Sukbok published the article 《cine-Silylative Ring-Opening of α-Methyl Azacycles Enabled by the Silylium-Induced C-N Bond Cleavage》. Keywords: cine silylative ring opening alpha methyl azacycle bond cleavage; borane catalyst DFT mechanism acyclic tertiary amine carbon nitrogen.They researched the compound: 1-(Bromomethyl)-4-iodobenzene( cas:16004-15-2 ).Product Details of 16004-15-2. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:16004-15-2) here.

Described herein is the development of a borane-catalyzed cine-silylative ring-opening of α-Me azacycles. This transformation involves four-step cascade processes: (i) exo-dehydrogenation of alicyclic amine, (ii) hydrosilylation of the resultant enamine, (iii) silylium-induced cis-β-amino elimination to open the ring skeleton, and (iv) hydrosilylation of the terminal olefin. The present borane catalysis also works efficiently for the C-N bond cleavage of acyclic tertiary amines. On the basis of exptl. and computational studies, the silicon atom was elucidated to play a pivotal role in the β-amino elimination step.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Application of 54903-09-2. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 6-Acetylbenzo[d]oxazol-2(3H)-one, is researched, Molecular C9H7NO3, CAS is 54903-09-2, about 6-Acyl benzoxazolinones. I. Author is Bonte, Jean P.; Lesieur, Daniel; Lespagnol, Charles; Plat, M.; Cazin, Jean C.; Cazin, Micheline.

6-Acylbenzoxazolinones I (R = H, Me, R1 = Me, CH2Cl, Et, Ph, CH2Ph, 2-thienyl) were prepared in 25-75% yield by treating 2-benzoxazolinone or 1-methyl-2-benzoxazolinone with R1CO2H and polyphosphoric acid. I (R = H, Me, R1 = CHO) was similarly prepared with hexamethylenetetramine and polyphosphoric acid. I had analgesic activity comparable to that of benzoxazolinone and aspirin, but lower antiinflammatory activity.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics