Day: April 15, 2022

Arshad, Mohammad published an article about the compound: Oxazole( cas:288-42-6,SMILESS:O1C=NC=C1 ).HPLC of Formula: 288-42-6. 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:288-42-6) through the article.

Abstract: The recent study represented, the computational anal., synthesis, characterization, antimicrobial and mol. docking assessment of three compounds with some important heterocyclic nucleus such as pyrimidine oxazole and pyrazole. The structures of the compounds were drawn by Chem Draw Ultra 8.0 and the drug-likeness properties were calculated by molinspiration, the results exhibited that all the compounds were bioactive. The bioactive compounds were then synthesized, characterized and screened for antimicrobial effect and the results, were compared, with ciprofloxacin. The results revealed that the compounds (1-3) exhibited significant antibacterial potential and strongly recommended the computational results. MTT assay was also performed to assess the percent viability of the cells (HepG2), and the findings revealed that the compounds were less toxic in nature and possess the percent viability 95-98% at 3.125 μM. Furthermore, the mol. docking was performed using the protein Glc-N-6-P synthase to find out the binding affinity and the H-bonding and the findings exhibited that compound-3 possessed the H-bonding with seven amino acid residues of the protein with the binding affinity in the range – 7.6 to – 6.6 kcal/mol. Graphic abstract: [graphic not available: see fulltext]

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

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: 67914-60-7, is researched, SMILESS is CC(N1CCN(C2=CC=C(O)C=C2)CC1)=O, Molecular C12H16N2O2Journal, Article, Organic Letters called PhenoFluorMix: Practical Chemoselective Deoxyfluorination of Phenols, Author is Fujimoto, Teppei; Ritter, Tobias, the main research direction is aryl halide chemoselective synthesis; phenol heterocycle deoxyfluorination PhenoFluorMix.Synthetic Route of C12H16N2O2.

A practical deoxyfluorination with novel deoxyfluorinating reagent PhenoFluorMix, a mixture of N,N’-1,3-bis(2,6-diisopropylphenyl)chloroimidazolium chloride and CsF, is presented. PhenoFluorMix overcomes the challenges associated with hydrolysis of PhenoFluor. PhenoFluorMix does not hydrolyze, is readily available on decagram scale, and is storable in air. In this paper, we demonstrate the practicality of the reagent and exhibit the deoxyfluorination of a variety of phenols and heterocycles.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one(SMILESS: CC1=NC(=CC(N1)=O)O,cas:1194-22-5) is researched.Related Products of 67914-60-7. The article 《The unimolecular chemistry of protonated and deprotonated 2,2-dinitroethene-1,1-diamine (FOX-7) studied by tandem mass spectrometry and computational chemistry》 in relation to this compound, is published in European Journal of Mass Spectrometry. Let’s take a look at the latest research on this compound (cas:1194-22-5).

2,2-Dinitroethene-1,1-diamine (FOX-7) was studied by means of electrospray ionization (ESI) and chem. ionization (CI) mass spectrometry in both pos. and neg. ion mode. Detailed mechanisms of unimol. fragmentations of protonated and deprotonated FOX-7 were investigated using high- and low-energy collision-induced dissociation (CID) mass spectrometry, neutral fragment reionization mass spectrometry and quantum chem. calculations In deprotonated FOX-7, elimination of the carbodiimide mol. was identified as the energetically most favored fragmentation channel, closely resembling the base hydrolysis of FOX-7. The dinitromethanide ion is formed during this fragmentation as revealed by comparison with CID mass spectra of an isobaric ion prepared by the ESI of authentic sodium dinitromethanide. The proton affinity of FOX-7 was estimated as 855 kJ mol-1 by high-accuracy quantum chem. calculations This value corresponds to protonation at the C-2 position, though the oxygen-protonated tautomer was found to be nearly isoenergetic in the gas phase. In acetonitrile, the nitro group-protonated FOX-7 was found to be significantly less stable than its C-2 tautomer. These theor. findings are clearly reflected in differences in fragmentations of ESI- and CI-generated [M + H]+ ions. Interestingly, the consecutive losses of OH• and NO2• radicals instead of a whole HNO3 mol. were found to account for the most abundant fragment ion in the pos. ESI CID mass spectra. In the CI-generated [M + H]+ and [M + D]+ ions, substantial internal energy effects upon the CID were observed

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Related Products of 67914-60-7. 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: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Impurities contained in antifungal drug ketoconazole are potent activators of human aryl hydrocarbon receptor. Author is Grycova, Aneta; Doricakova, Aneta; Dvorak, Zdenek.

Antifungal drug ketoconazole is a mixture of (+)/(-) cis-enantiomers, which also contains several impurities. Ketoconazole was identified as an activator of aryl hydrocarbon receptor AhR by three independent research teams. In the current paper impurities contained in ketoconazole preparations are strong activators of human AhR and inducers of CYP1A1. Impurity IMP-C had similar potency (EC50), but 10-15 times higher efficacy (magnitude of induction) towards AhR, comparing to (+)-ketoconazole, as revealed by gene reporter assay in AZ-AHR stably transfected cells. Impurities IMP-B and IMP-C, and in lesser extent IMP-E, induced a formation of AhR-DNA complex, as demonstrated by electromobility shift assay EMSA. Impurities IMP-C and IMP-E dose-dependently induced CYP1A1 mRNA after 24 h, and their effects were comparable to those by (+)-ketoconazole. The level of CYP1A1 protein in HepG2 cells was strongly increased by IMP-C after 48 h. In conclusion, the authors’ data further elucidated mol. effects of ketoconazole towards AhR signaling pathway, with possible implications in ketoconazole role in skin chemoprevention and/or damage, involving AhR.

Compounds in my other articles are similar to this one(1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone)Related Products of 67914-60-7, you can compare them to see their pros and cons in some ways,such as convenient, effective and so on.

Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Novel ketoconazole analogues based on the replacement of 2,4-dichlorophenyl group with 1,4-benzothiazine moiety: Design, synthesis, and microbiological evaluation, the main research direction is benzothiazine ketoconazole analog preparation antifungal QSAR.HPLC of Formula: 67914-60-7.

As a part of a program to develop novel antifungal agents, new compounds which incorporate the 1,4-benzothiazine moiety into the structure of ketoconazole (KTZ) were prepared These compounds were computationally investigated to assess whether the 1,4-benzothiazine moiety was a suitable bioisosteric replacement for the 2,4-dichlorophenyl group of KTZ in order to obtain a more potent inhibition of CYP51 enzyme of Candida albicans. Results of preliminary microbiol. studies show that the racemic cis-7 analog has a good in vivo activity, comparable to that of KTZ, but the best activity was observed in the racemic trans-7 analog.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 70-23-5, is researched, Molecular C5H7BrO3, about Green production and antioxidant activity study of new pyrrolo[2,1-a]isoquinolines, the main research direction is phthaldehyde primary amine bromoalkane acetylene carboxylate four component reaction; pyrroloisoquinoline preparation antioxidant green chem; chromenoindolizine preparation; pyranopyrroloisoquinoline preparation.Category: oxazolidine.

In current research, pyrrolo[2,1-a]isoquinolines, compounds I [R1 = CN; R2 = CO2Et, 4-BrC6H4, etc.; R3 = H, CO2Me, CO2Et; R4 = Me, Et; X1 = H, Me, MeO; X2 = H, Me] were synthesized via a new process of four-component reaction of phthalaldehyde or its derivatives, primary amines, alkyl bromides, activated acetylenic compounds and potassium fluoride/Clinoptilolite nanoparticles (KF/CP NPs) under solvent-free conditions at room temperature Also, Diels-Alder reactions took place in the reaction of synthesized pyrrolo[2,1-a]isoquinoline derivatives, activated acetylenic compounds and triphenylphosphine in the presence of KF/CP NPs under solvent-free conditions at room temperature As well, antioxidation property of some prepared pyrrolo[2,1-a]isoquinolines were investigated by employing trapping of diphenyl-picrylhydrazine (DPPH) radical and ability of ferric reduction experiment Among investigated compounds, compounds I [R1 = CN, R2 = 4-MeC6H4, R3 = CO2Me, R4 = Me, X1 = H, X2 = Me] have good results relative to BHT and TBHQ as standard antioxidant. Reported method has good rate of reaction, product with high efficiency and simple removal of catalyst from mixture of reaction. In these reactions, KF/Clinoptilolite nanoparticles show a satisfactory recyclable activity.

Compounds in my other articles are similar to this one(Ethyl 3-bromo-2-oxopropanoate)Category: oxazolidine, you can compare them to see their pros and cons in some ways,such as convenient, effective and so on.

Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Recommanded Product: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Efficient factors on the hydrolysis reaction rate of some para-aminophenol derivatives in acidic pHs. Author is Beiginejad, Hadi; Nematollahi, Davood; Varmaghani, Fahimeh; Bayat, Mehdi.

Electrochem. oxidation of some p-aminophenol derivatives (1-5) in acidic solutions was studied both exptl. and theor. to provide insight into the influence of some factors on the hydrolysis reaction rate. The result of this work shows that the electrogenerated p-quinoneimines participate in the hydrolysis reaction and are converted to the p-benzoquinone. The hydrolysis reaction rate strongly depends on the structure of the p-aminophenols and solution’s pH. The observed homogeneous rate constants of hydrolysis (kobshyd) of p-quinoneimines were determined using digital simulation technique. The effect of different parameters such as: change of Gibbs free energy (ΔG) of the electrochem. oxidation of para-aminophenol derivatives (1-5), charge of reaction site, N-C4 bond order (Wiberg Bond Indexes, WBIs) and the nature of substituted group, on the hydrolysis rate constant were also studied. All calculations were performed using D. Functional Theory (DFT) both BP86 and B3LYP levels of theory and 6-311G (p,d) basis set. The N-C4 bond order and charge on the reaction site play significant roles in hydrolysis reaction’s rate.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – 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, Organic Process Research & Development called The development of a commercial manufacturing route to 2-fluoroadenine, the key unnatural nucleobase of islatravir, Author is Hong, Cynthia M.; Xu, Yingju; Chung, John Y. L.; Schultz, Danielle M.; Weisel, Mark; Varsolona, Richard J.; Zhong, Yong-Li; Purohit, Akasha K.; He, Cyndi Q.; Gauthier, Donald R. Jr.; Humphrey, Guy R.; Maloney, Kevin M.; Levesque, Francois; Wang, Zhixun; Whittaker, Aaron M.; Sirota, Eric; McMullen, Jonathan P., which mentions a compound: 5451-40-1, SMILESS is C2=NC1=C(C(=NC(=N1)Cl)Cl)[NH]2, Molecular C5H2Cl2N4, Application In Synthesis of 2,6-Dichloropurine.

Synthesis of a key fragment of islatravir (MK-8591), a novel nucleoside reverse transcriptase translocation inhibitor (NRTTI) currently under investigation for treatment and pre-exposure prophylaxis (PrEP) against HIV infection was discussed. The fragment, the unnatural nucleobase 2-fluoroadenine, was incorporated into MK-8591 via a biocatalytic aldol-glycosylation cascade, which imposed stringent requirements for its synthesis and isolation. Presented herein was the development work leading to a practical, scalable route from guanine, featuring a dual fluorination approach to a novel 9-THP-2,6-difluoropurine intermediate that enables a mild, highly selective, direct amination. This one-pot fluorination/amination sequence utilized a direct isolation to deliver high purity 9-THP-2-fluoroadenine, which features ideal properties with respect to reactivity, solubility, and crystallinity. An acid-catalyzed liberation of 2-fluoroadenine in aqueous buffer delivers the appropriate purity profile to facilitate the enzymic cascade to access MK-8591.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Soleimani-Amiri, Somayeh; Shafaei, Faezeh; Varasteh Moradi, Ali; Gholami-Orimi, Fathali; Rostami, Zohreh published the article 《A Novel Synthesis and Antioxidant Evaluation of Functionalized [1,3]-Oxazoles Using Fe3O4-Magnetic Nanoparticles》. Keywords: cyclopenta oxazole thione green preparation radical trapping ferric reduction; oxazole thione preparation bromo ketone isothiocyanate cyclization; magnetic iron oxide nanoparticle catalyst preparation.They researched the compound: Ethyl 3-bromo-2-oxopropanoate( cas:70-23-5 ).Synthetic Route of C5H7BrO3. 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:70-23-5) here.

In this research, green procedure was employed for biosynthesis of magnetic nanoparticles of iron oxide (Fe3O4-MNPs) by reduction of ferric chloride solution with Orange peel water extract Also, dihydro-2H-cyclopenta[d][1,3]oxazoles I (R = CO2Et, 4-MeOC6H4, 4-MeC6H4, 4-BrC6H4; R1 = t-Bu, 4-MeOC6H4, 4-O2NC6H4; R2 = Me, Et; R3 = CO2Et, 4-MeOC6H4, 4-MeC6H4) were generated through multi-component reaction of 1,3-oxazole-2(3H)-thione, dialkyl acetylenedicarboxylates, α-haloketones, and Fe3O4-MNPs as catalyst at ambient temperature in good yield. Initially, 1,3-oxazole-2(3H)-thione derivatives as one of the precursors are produced through the reaction of alkyl bromides, isothiocyanate, sodium hydride, and Fe3O4-MNPs as catalyst water at ambient temperature in 83-95% yields. Also, diphenyl-picrylhydrazine radical trapping and ferric reduction activity potential assays are used for evaluation of antioxidant activity of some synthesized compounds Among investigated compounds, I (R = CO2Et; R1 = 4-O2NC6H4; R2 = Me; R3 = 4-MeOC6H4) has good power for radical trapping activity and I (R = 4-MeOC6H4; R1 = t-Bu; R2 = Me; R3 = 4-MeC6H4) has good reduction power to butylated hydroxytoluene and 2-tert-butylhydroquinone.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 5451-40-1, is researched, Molecular C5H2Cl2N4, about Promising 2,6,9-trisubstituted purine derivatives for anticancer compounds: synthesis, 3D-QSAR, and preliminary biological assays, the main research direction is trisubstituted purine regioselective preparation SAR QSAR antitumor apoptosis human; 3D-QSAR; apoptosis; cancer; cell cycle; cytotoxicity; purine derivatives.Reference of 2,6-Dichloropurine.

Two series of 2,6,9-trisubstituted purine derivatives I [R1 = Et, n-Bu, n-hexyl, etc.; R2 = cyclopentyl, cyclohexyl, cycloheptanyl, etc.] and II [R3 = 4-CF3OC6H4, 4-phenyl-piperidin-1-yl, 4-phenyl-piperazin-1-yl, 4-(4-chlorophenyl)piperazin-1-yl, etc.; R4 = Cl, 5-(nitropyridin-2-yl)piperazin-1-yl, 4-(pyrazin-2-yl)piperazin-1-yl, etc.; R5 = n-pentyl, n-hexyl, cyclopentyl] were synthesized and evaluated for their prospective role as antitumor compounds Compounds I and II were tested for their in vitro cell toxicity on seven cancer cells lines and one non-neoplastic cell line. Structural requirements for antitumor activity on two different cancer cell lines were analyzed with SAR and 3D-QSAR. The 3D-QSAR models showed that steric properties could better explain the cytotoxicity of compounds than electronic properties (70% and 30% of contribution, resp.). From this anal., conclusion was that arylpiperazinyl system connected at position 6 of the purine ring was beneficial for cytotoxic activity, while the use of bulky systems at position C-2 of the purine was not favorable. Compound II [R3 = 4-(4-nitrophenyl)piperazin-1-yl; R4 = Cl; R5 = cyclopentyl] was found to be an effective potential agent when compared with a currently marketed drug, cisplatin, in four out of the seven cancer cell lines tested. Compound II [R3 = 4-(4-nitrophenyl)piperazin-1-yl; R4 = Cl; R5 = cyclopentyl] showed the highest potency, unprecedented selectivity and complied with all the Lipinski rules. Finally, it was demonstrated that compound II [R3 = 4-(4-nitrophenyl)piperazin-1-yl; R4 = Cl; R5 = cyclopentyl] induced apoptosis and caused cell cycle arrest at the S-phase on HL-60 cells.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem