Day: April 6, 2022

COA of Formula: C5H6N2O2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about 1,1-Diamino-2,2-dinitroethylenes are always zwitterions. Author is Gilinsky-Sharon, Pessia; Gottlieb, Hugo E.; Rajsfus, David E.; Keinan-Adamsky, Keren; Marks, Vered; Aped, Pinchas; Frimer, Aryeh A..

The nitration of tetraiodoethylene (7) yields 1,1-diiodo-2,2-dinitroethylene (8). The latter reacts with alkylamines 9 or alkyldiamines 11 to give the corresponding acyclic 1,1-diamino-2,2-dinitroethylenes 10 or their cyclic analogs 12, resp. On the basis of liquid and solid-state 13C and 15N NMR data, x-ray anal. and ab initio calculations, we suggest that the title compounds are always zwitterionic and that the CA-CN bond is not a true double bond. Copyright © 2012 John Wiley & Sons, Ltd.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone( cas:67914-60-7 ) is researched.Safety of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone.Nematollahi, Davood; Amani, Amene published the article 《Electrochemical synthesis of the new substituted phenylpiperazines》 about this compound( cas:67914-60-7 ) in Journal of Electroanalytical Chemistry. Keywords: phenylpiperazine derivative electrooxidation electrosynthesis arylsulfinic acid. Let’s learn more about this compound (cas:67914-60-7).

Electrochem. oxidation of 1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone (1) has been studied in the presence of arylsulfinic acids (3a-c) as nucleophiles in aqueous solutions using cyclic voltammetry and controlled-potential coulometry methods. The results revealed that quinone-imine derived from oxidation of 1 participates in Michael type addition reaction with arylsulfinic acids and via an EC mechanism converts to the corresponding new phenylpiperazine derivatives The present work has led to the development of a facile and environmentally friendly reagent-less electrochem. method for synthesis of some new phenylpiperazine derivatives in aqueous solutions with high atom economy and safe waste under ambient conditions and in an undivided cell using a carbon electrode.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called In silico model for chemical-induced chromosomal damages elucidates mode of action and irrelevant positives, published in 2020, which mentions a compound: 288-42-6, Name is Oxazole, Molecular C3H3NO, Recommanded Product: 288-42-6.

In silico tools to predict genotoxicity have become important for high-throughput screening of chem. substances. However, current in silico tools to evaluate chromosomal damage do not discriminate in vitro-specific positives that can be followed by in vivo tests. Herein, we establish an in silico model for chromosomal damages with the following approaches: (1) re-categorizing a previous data set into three groups (positives, negatives, and misleading positives) according to current reports that use weight-of-evidence approaches and expert judgments; (2) utilizing a generalized linear model (Elastic Net) that uses partial structures of chems. (organic functional groups) as explanatory variables of the statistical model; and (3) interpreting mode of action in terms of chem. structures identified. The accuracy of our model was 85.6%, 80.3%, and 87.9% for pos., neg., and misleading pos. predictions, resp. Selected organic functional groups in the models for pos. prediction were reported to induce genotoxicity via various modes of actions (e.g., DNA adduct formation), whereas those for misleading positives were not clearly related to genotoxicity (e.g., low pH, cytotoxicity induction). Therefore, the present model may contribute to high-throughput screening in material design or drug discovery to verify the relevance of estimated positives considering their mechanisms of action.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2,6-Dichloropurine( cas:5451-40-1 ) is researched.Safety of 2,6-Dichloropurine.Bhattarai, Sanjay; Pippel, Jan; Meyer, Anne; Freundlieb, Marianne; Schmies, Constanze; Abdelrahman, Aliaa; Fiene, Amelie; Lee, Sang-Yong; Zimmermann, Herbert; El-Tayeb, Ali; Yegutkin, Gennady G.; Straeter, Norbert; Mueller, Christa E. published the article 《X-Ray Co-Crystal Structure Guides the Way to Subnanomolar Competitive Ecto-5-Nucleotidase (CD73) Inhibitors for Cancer Immunotherapy》 about this compound( cas:5451-40-1 ) in Advanced Therapeutics (Weinheim, Germany). Keywords: mammary gland neoplasm CD73 cancer immunotherapy. Let’s learn more about this compound (cas:5451-40-1).

Ecto-5-nucleotidase (CD73, EC 3.1.3.5) catalyzes the extracellular hydrolysis of AMP yielding adenosine, which induces immunosuppression, angiogenesis, metastasis, and proliferation of cancer cells. CD73 inhibition is therefore proposed as a novel strategy for cancer (immuno)therapy, and CD73 antibodies are currently undergoing clin. trials. Despite considerable efforts, the development of small mol. CD73 inhibitors has met with limited success. To develop a suitable drug candidate, a high resolution (2.05 Å) co-crystal structure of the CD73 inhibitor PSB-12379, a nucleotide analog, in complex with human CD73 is determined This allows the rational design and development of a novel inhibitor (PSB-12489) with subnanomolar inhibitory potency toward human and rat CD73, high selectivity, as well as high metabolic stability. A co-crystal structure of PSB-12489 with CD73 (1.85 Å) reveals the interactions responsible for increased potency. PSB-12489 is the most potent CD73 inhibitor to date representing a powerful tool compound and novel lead structure.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Recommanded Product: 70-23-5. 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: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about Synthesis, spectroscopic, SC-XRD characterizations and DFT based studies of ethyl 2-(substituted-(2-benzylidenehydrazinyl))thiazole-4-carboxylate derivatives. Author is Haroon, Muhammad; Khalid, Muhammad; Akhtar, Tashfeen; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Saleem, Muhammad; Jawaria, Rifat.

Two (arylmethylenehydrazinyl)thiazolecarboxylates were prepared; their structures were determined by X-ray crystallog. The bond vibrations and UV/visible absorptions were determined for the (arylmethylenehydrazinyl)thiazolecarboxylates; the HOMO and LUMO orbitals, electrophilicity, electron affinity, ionization potentials, electronegativities, and first- and second-order hyperpolarizabilities were determined computationally.

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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 Design, synthesis and biological activities of benzo[d]imidazo[1,2-a]imidazole derivatives as TRPM2-specific inhibitors, the main research direction is benzoimidazoimidazole preparation TRPM2 channel inhibitor; 2-APB; Inhibitors; SAR; Transient receptor potential melastatin 2 (TRPM2) channel; benzo[d]imidazo[1,2-a]imidazole.Quality Control of Ethyl 3-bromo-2-oxopropanoate.

Transient receptor potential melastatin 2 (TRPM2) channel is associated with ischemia/reperfusion injury, inflammation, cancer and neurodegenerative diseases. However, the lack of specific inhibitors impedes the development of TRPM2 targeted therapeutic agents. To develop a selective TRPM2 inhibitor, three-dimensional similarity-based screening strategy was employed using the energy-minimized conformation of non-selective TRPM2 inhibitor 2-APB as the query structure, which resulted in the discovery of a novel tricyclic TRPM2 inhibitor I with benzo[d]imidazo[1,2-a]imidazole skeleton. A series of I derivatives were subsequently synthesized and evaluated using calcium imaging and electrophysiol. approaches. Among them, preferred compounds II and III inhibited the TRPM2 channel with micromolar half-maximal inhibitory concentration values and exhibited TRPM2 selectivity over the TRPM8 channel, TRPV1 channel, InsP3 receptor and Orai channel. The anal. of structure-activity relationship provides valuable insights for further development of selective TRPM2 inhibitors. Neuroprotection assay showed that II and III could effectively reduce the mortality of SH-SY5Y cells induced by H2O2. These findings enrich the structure types of existing TRPM2 inhibitors and might provide a new tool for the study of TRPM2 function in Reactive oxygen species (ROS) -related diseases.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Li, Bing; Shang, Xiaodong; Li, Linlin; Xu, Yuankang; Wang, Hanyu; Yang, Xiaofeng; Pei, Meishan; Zhang, Ruiqing; Zhang, Guangyou published an article about the compound: Ethyl 3-bromo-2-oxopropanoate( cas:70-23-5,SMILESS:O=C(OCC)C(CBr)=O ).SDS of cas: 70-23-5. 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:70-23-5) through the article.

A new fluorescence probe, (E)-N’-(2-hydroxybenzylidene)-6-phenylimidazo[2,1-b]thiazole-3-carbohydrazide (LB1), based on 6-phenylimidazo[2,1-b]thiazole and salicylaldehyde was designed and synthesized. The chem. structures of LB1 and its intermediate were characterized via 1H NMR, 13C NMR, FTIR, and mass spectrometry. The LB1 probe exhibited high sensitivity and selectivity towards In3+ and Cr3+via a fluorescence ‘off-on-off’ response. The detection limits of In3+ and Cr3+ were 2.59 × 10-9 M and 8.05 × 10-7 M, resp. The LB1 probe demonstrated ideal selectivity for In3+ among other competing ions and the newly formed complex [LB1 + In3+] could be further used as a new fluorescence platform towards Cr3+. The Job Plot of LB1 towards In3+ and Cr3+ was 1:1 and this was supported by mass spectrometry. The plausible binding modes and mechanisms were determined through DFT/TDDFT calculations using Gaussian 09.

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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: 288-42-6, is researched, Molecular C3H3NO, about 14N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole, the main research direction is methylpyrrole nitrogen nuclear quadrupole coupling microwave spectrum.COA of Formula: C3H3NO.

Using two mol. jet Fourier transform microwave spectrometers, the rotational spectrum of 2-methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the Me group a barrier height of 279.7183(26) cm-1 was deduced. Because of the 14N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analyzed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cs-hyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The exptl. results were complemented by quantum chem. calculations The values of the Me torsional barrier and the 14N nuclear quadrupole coupling constants are discussed and compared with other Me substituted pyrroles as well as other aromatic five-membered rings.

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Oxazolidine – Wikipedia,
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Name: 2,6-Dichloropurine. 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: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Design, synthesis and biological evaluation of novel histone deacetylase1/2 (HDAC1/2) and cyclin-dependent Kinase2 (CDK2) dual inhibitors against malignant cancer. Author is Yun, Fan; Cheng, Chunhui; Ullah, Sadeeq; Yuan, Qipeng.

Designe and synthesis of series of novel histone deacetylase1/2 (HDAC1/2) and cyclin-dependent kinase2 (CDK2) dual inhibitors by integrating purine-based pharmacophore into the recognition cap group of CS055. The representative compound e.g., I [R1 = 4-MeC6H4] with excellent antiproliferative activities towards five solid cancer cells, showed potent inhibitory activities against HDAC1, HDAC2 and CDK2 with IC50 values of 70.7 nM, 23.1 nM and 0.80μM, resp. Besides, compound I could effectively block the cell cycle in the G2/M phase and induce apoptosis, which might be related to increasing intracellular ROS levels. Importantly, compound I exhibited desirable pharmacokinetic (PK) properties with the i.p. bioavailability of 50.8% in ICR mice, and potent in vivo antitumor activity in the HCT116 xenograft model. Therefore, compound I could be considered as a promising lead compound for the development of multitargeting anticancer agents.

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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 1,2,3-Triazoles as leaving groups in SNAr-arbuzov reactions: synthesis of C6-phosphonated purine derivatives, the main research direction is heptyl bisphenyltriazolyl purine regioselective nucleophilic aromatic substitution Arbuzov reaction; diethoxyphosphoryl heptyl triazolyl purine preparation; 2,6-bistriazolylpurines; Arbuzov reaction; nucleophilic aromatic substitution; purinylphosphonates.Formula: C5H2Cl2N4.

A new method for C-N bond transformations into C-P bonds was developed using 1,2,3-triazoles as leaving groups in SNAr-Arbuzov reactions. A series of C6-phosphonated 2-triazolylpurine derivatives I [R = methoxycarbnonyl, Bu, 2-pyridyl, etc.] was synthesized for the first time, with the isolated yields reaching up to 82% in the C-P-bond-forming event. The SNAr-Arbuzov reaction of 2,6-bistriazolylpurines follows the general regioselectivity pattern of the C6-position being more reactive towards substitution, which was unambiguously proved by X-ray anal. of I [R = phenyl].

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem