Month: March 2022

Synthetic Route of C10H14N2O. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 4-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about SuFEx-enabled, chemoselective synthesis of triflates, triflamides and triflimidates.

Sulfur(VI) Fluoride Exchange (SuFEx) chem. has emerged as a next-generation click reaction, designed to assemble functional mols. quickly and modularly. Here, we report the ex situ generation of trifluoromethanesulfonyl fluoride (CF3SO2F) gas in a two chamber system, and its use as a new SuFEx handle to efficiently synthesize triflates and triflamides. This broadly tolerated protocol lends itself to peptide modification or to telescoping into coupling reactions. Moreover, redesigning the SVI-F connector with a S=O → S=NR replacement, furnished the analogous triflimidoyl fluorides as SuFEx electrophiles, which were engaged in the synthesis of rarely reported triflimidate esters. Notably, experiments showed H2O to be the key towards achieving chemoselective trifluoromethanesulfonation of phenols vs. amine groups, a phenomenon best explained-using ab initio metadynamics simulations-by a hydrogen bonded termol. transition state for the CF3SO2F triflylation of amines.

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Reference of 4-(Piperazin-1-yl)phenol. 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: 4-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about Structure-Activity Relationships for Itraconazole-Based Triazolone Analogues as Hedgehog Pathway Inhibitors. Author is Pace, Jennifer R.; Teske, Kelly A.; Chau, Lianne Q.; Dash, Radha Charan; Zaino, Angela M.; Wechsler-Reya, Robert J.; Hadden, M. Kyle.

The Food and Drug Administration-approved antifungal agent, itraconazole (ITZ), has been increasingly studied for its novel biol. properties. In particular, ITZ inhibits the hedgehog (Hh) signaling pathway and has the potential to serve as an anticancer chemotherapeutic against several Hh-dependent malignancies. We have extended our studies on ITZ analogs as Hh pathway inhibitors through the design, synthesis, and evaluation of novel des-triazole ITZ analogs that incorporate modifications to the triazolone/side chain region of the scaffold. Our overall results suggest that the triazolone/side chain region can be replaced with various functionalities (hydrazine carboxamides and meta-substituted amides) resulting in improved potency when compared to ITZ. Our studies also indicate that the stereochem. orientation of the dioxolane ring is important for both potent Hh pathway inhibition and compound stability. Finally, our studies suggest that the ITZ scaffold can be successfully modified in terms of functionality and stereochem. to further improve its anti-Hh potency and physicochem. properties.

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole, is researched, Molecular C17H19N3O2S, CAS is 73590-85-9, about Design of experiment (DOE) utilization to develop a simple and robust reversed-phase HPLC technique for related substances’ estimation of omeprazole formulations.Application In Synthesis of 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole.

A simple, fast, and sensitive reversed-phase HPLC method with UV detection was developed for the quantitation of omeprazole and its eleven related compounds (impurities) in pharmaceutical formulation using the Thermo Accucore C-18 (50 mm × 4.6 mm, 2.6 μm) column. The separation among all the compounds was achieved with a flow rate of 0.8 mL min-1 employing a gradient program of mobile phase A [0.08 M glycine buffer pH 9.0: acetonitrile; 95:05 (volume/volume)] and mobile phase B [acetonitrile: MeOH; 65:35 (volume/volume)]. The chromatog. detection was carried out at a wavelength of 305 nm. The method was validated for specificity, linearity, and recovery. The huskiness of the method was determined prior to validation using the Design of Experiments (DOE). The ANOVA anal. of DOE with a 95% confidence interval (CI) confirmed the buffer pH of mobile phase A and column temperature as significant Critical Method Parameters (CMPs).

There is still a lot of research devoted to this compound(SMILES：CC1=CN=C(CSC2=NC3=CC(OC)=CC=C3N2)C(C)=C1OC)Application In Synthesis of 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole, and with the development of science, more effects of this compound(73590-85-9) can be discovered.

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Quality Control of 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole, is researched, Molecular C17H19N3O2S, CAS is 73590-85-9, about A blockbuster synthesis for undergraduates.

A context-based practical designed to give students the opportunity to improve their team working, communication and time-management skills was developed. By investigating the synthesis of the major antiulcer drug, esomeprazole, undergraduates are given an insight into the challenges of modern process chem., from optimization of the lead compound to its full-scale manufacture Students work as a team to prepare pyrmetazole from pyrmethyl alc. and then investigate the reaction conditions required to optimize the asym. oxidation of the sulfide group in pyrmetazole to form esomeprazole. Students do a series of small-scale oxidation reactions, using reagents and reaction conditions of their choice, to investigate how the conditions affect the efficiency of the oxidation They are required to plan their experiments to maximize the number of results they achieve over the eight-day period of the project and then provide a summary of their results and describe aspects of scaling-up their optimized reaction in individual reports, which are assessed. Their results are reviewed and compared with the current industrial process.

There is still a lot of research devoted to this compound(SMILES：CC1=CN=C(CSC2=NC3=CC(OC)=CC=C3N2)C(C)=C1OC)Quality Control of 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole, and with the development of science, more effects of this compound(73590-85-9) can be discovered.

Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Kondeva-Burdina, Magdalena; Valkova, Iva; Andonova, Lily; Georgieva, Maya; Tzankova, Virginia; Zlatkov, Alexander published the article 《Quantitative structure-hepatotoxicity assessment of series arylpiperazine-N1-substituted theobromine derivatives》. Keywords: arylpiperazinylalkyl theobromine preparation hepatotoxicity.They researched the compound: 4-(Piperazin-1-yl)phenol( cas:56621-48-8 ).Synthetic Route of C10H14N2O. 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:56621-48-8) here.

In this work series new theobromines, compounds I [R = benzyl, 4-hydroxyphenyl, bis(4-fluorophenyl)methyl, etc.; n = 3,4] with established antioxidant and antiproliferative activities were evaluated for their hepatotoxic effects on cellular and sub-cellular level. On isolated rat hepatocytes, compounds I [R = 4-hydroxyphenyl, n = 3,4] expressed lowest toxicity, while compounds I [R = bis(4-fluorophenyl)methyl, n = 3,4] showed highest toxicity. Compounds I [R = bis(4-fluorophenyl)methyl, n = 3,4] showed the most evident pro-oxidant effect in a lipid peroxidation model on rat liver microsomes, followed by compounds I [R = 4-fluorophenyl, n = 3,4], while the other compounds didn’t reveal statistically significant pro-oxidant effects. The performed quant. structure-toxicity relationship (QSTR) anal. show that increased lipophilicity of the tested compounds pos. correlates to their hepatotoxicity. Opposite, the presence in the structure of highly pos. H-atoms and strongly neg. oxygen, possibly originating from hydrogen bond donor groups, are associated with reduced hepatotoxicity.

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Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole( cas:73590-85-9 ) is researched.Product Details of 73590-85-9.Che, Guoyong; Xiang, Jing; Tian, Tian; Huang, Qingfei; Cun, Linfeng; Liao, Jian; Wang, Qiwei; Zhu, Jin; Deng, Jingen published the article 《Catalytic asymmetric oxidation of 1H-benzimidazolyl pyridinylmethyl sulfides with cumene hydroperoxide catalyzed by a titanium complex with (S,S)-N,N’-dibenzyl tartramide ligand》 about this compound( cas:73590-85-9 ) in Tetrahedron: Asymmetry. Keywords: asym oxidation benzimidazolyl pyridinylmethyl sulfide titanium tartramide catalyst; esomeprazole lansoprazole rabeprazole pantoprazole asym synthesis. Let’s learn more about this compound (cas:73590-85-9).

A chiral titanium complex, formed in situ from Ti(Oi-Pr)4, (S,S)-N,N’-dibenzyl tartramide, and water was found to serve as an efficient catalyst for the asym. oxidations of 1H-benzimidazolyl pyridinylmethyl sulfides with cumene hydroperoxide (CHP) in the absence of a base. Several proton pump inhibitors (PPIs), such as esomeprazole, lansoprazole, rabeprazole, and pantoprazole were obtained in high yield (up to 92%) and excellent enantiomeric excess (up to 96%).

There is still a lot of research devoted to this compound(SMILES：CC1=CN=C(CSC2=NC3=CC(OC)=CC=C3N2)C(C)=C1OC)Product Details of 73590-85-9, and with the development of science, more effects of this compound(73590-85-9) can be discovered.

Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

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, Article, Research Support, Non-U.S. Gov’t, Bioorganic & Medicinal Chemistry called Discovery of a new potent inhibitor of mushroom tyrosinase (Agaricus bisporus) containing 4-(4-hydroxyphenyl)piperazin-1-yl moiety, Author is De Luca, Laura; Germano, Maria Paola; Fais, Antonella; Pintus, Francesca; Buemi, Maria Rosa; Vittorio, Serena; Mirabile, Salvatore; Rapisarda, Antonio; Gitto, Rosaria, which mentions a compound: 56621-48-8, SMILESS is OC1=CC=C(N2CCNCC2)C=C1, Molecular C10H14N2O, Computed Properties of C10H14N2O.

Tyrosinase (TYR, EC 1.14.18.1) plays a pivotal role in mammalian melanogenesis and enzymic browning of plant-derived food. Therefore, tyrosinase inhibitors (TYRIs) can be of interest in cosmetics and pharmaceutical industries as depigmentation compounds as well as anti-browning agents. Starting from 4-benzylpiperidine derivatives that showed good inhibitory properties toward tyrosinase from Agaricus bisporus (TyM), we synthesized a new series of TYRIs named 3-(4-benzyl-1-piperidyl)-1-(4-phenylpiperazin-1-yl)propan-1-one and 2-(4-benzyl-1-piperidyl)-1-(4-phenylpiperazin-1-yl)ethanone derivatives Among them, compound 4b proved to be the most potent inhibitor (IC50 = 3.80μM) and it also showed a good antioxidant activity. These new data furnished addnl. information about the SAR for this class of TYRIs.

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Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Garcia-Sosa, Alfonso T.; Maran, Uko published an article about the compound: 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine( cas:118430-78-7,SMILESS:NC1=CC(C2=CC=CS2)=NN1C ).Reference of 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:118430-78-7) through the article.

A delicate balance exists between a drug mol.’s toxicity and its activity. Indeed, efficacy, toxicity, and side effect problems are a common cause for the termination of drug candidate compounds and development projects. To address this, an antitarget interaction profile is built and combined with virtual screening and cross docking for new inhibitors of HIV-1 integrase, in order to consider possible off-target interactions as early as possible in a drug or hit discovery program. New ranking techniques using triangular numbers improve ranking information on the compounds and recovery of known inhibitors into the top compounds using different docking programs. This improved ranking arises from using consensus of ranks between docking programs and ligand efficiencies to derive a new rank, instead of using absolute score values, or average of ranks. The triangular number rerank also allowed the objective combination of results from several protein targets or screen conditions and several programs. Triangular number reranking conserves more information than other reranking methods such as average of scores or averages of ranks. In addition, the use of triangular numbers for reranking makes possible the use of thresholds with a justified leeway based on the number of available known inhibitors, so that the majority of the compounds above the threshold in ranks compare to the compounds that have known exptl. determined biol. activity. The battery of anti- or off-targets can be tailored to specific mol. or drug design challenges. In silico filters can thus be deployed in successive stages, for prefiltering, activity profiling, and for further anal. and triaging of libraries of compounds

There is still a lot of research devoted to this compound(SMILES：NC1=CC(C2=CC=CS2)=NN1C)Reference of 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine, and with the development of science, more effects of this compound(118430-78-7) can be discovered.

Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 4-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about Searching for multi-target antipsychotics: Discovery of orally active heterocyclic N-phenylpiperazine ligands of D2-like and 5-HT1A receptors.Category: ethers-buliding-blocks.

The authors described herein the design, synthesis, and pharmacol. evaluation of N-phenylpiperazine heterocyclic derivatives as multi-target compounds potentially useful for the treatment of schizophrenia. The isosteric replacement of the heterocyclic ring at the biaryl motif generating pyrazole, 1,2,3-triazole, and 2-methylimidazole[1,2-a]pyridine derivatives resulted in 21 analogs with different substitutions at the para-biaryl and para-phenylpiperazine positions. Among the compounds prepared, 4 (LASSBio-579) and 10 (LASSBio-664) exhibited an adequate binding profile and a potential for schizophrenia pos. symptoms treatment without cataleptogenic effects. Structural features of this mol. scaffold are discussed regarding binding affinity and selectivity for D2-like, 5-HT1A, and 5-HT2A receptors.

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Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole( cas:73590-85-9 ) is researched.COA of Formula: C17H19N3O2S.Cotton, H.; Elebring, T.; Larsson, M.; Li, L.; Sorensen, H.; von Unge, S. published the article 《Asymmetric synthesis of esomeprazole》 about this compound( cas:73590-85-9 ) in Tetrahedron: Asymmetry. Keywords: esomeprazole asym synthesis. Let’s learn more about this compound (cas:73590-85-9).

A highly efficient synthesis of esomeprazole – the (S)-enantiomer of omeprazole – via asym. oxidation of prochiral sulfide I is described. The asym. oxidation was achieved by titanium-mediated oxidation with cumene hydroperoxide (CHP) in the presence of (S,S)-diethyl tartrate [(S,S)-DET]. The enantioselectivity was provided by preparing the titanium complex in the presence of I at an elevated temperature and/or during a prolonged preparation time and by performing the oxidation of I in the presence of an amine. An enantioselectivity of >94% ee was obtained using this method.

There is still a lot of research devoted to this compound(SMILES：CC1=CN=C(CSC2=NC3=CC(OC)=CC=C3N2)C(C)=C1OC)COA of Formula: C17H19N3O2S, and with the development of science, more effects of this compound(73590-85-9) can be discovered.

Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem