Tag: 100-200

On October 25, 2021, Rimnacova, Lucie; Moos, Martin; Opekar, Stanislav; Vodrazka, Petr; Pejchal, Vladimir; Mraz, Jaroslav; Simek, Petr published an article.Computed Properties of 27115-50-0 The title of the article was Ethyl chloroformate mediated gas chromatographic-mass spectrometric biomonitoring of acidic biomarkers of occupational exposure and endogenous metabolites in human urine. And the article contained the following:

Numerous industrial organic pollutants such as aromates, alkoxyalcs., other organic solvents and monomers are absorbed, metabolized, and finally excreted in urine mostly as carboxylic acids that are determined as biomarkers of exposure. For a number of these xenometabolites, biol. limits (levels of biomarkers in biol. material) have been established to prevent damage to human health. Till now, most of the anal. procedures used have been optimized for one or a few analytes. Here, we report a more comprehensive approach enabling rapid GC-MS screening of sixteen acidic biomarkers in urine that are metabolized in the human body from several important industrial chems.; benzene, toluene, styrene, xylenes, alkoxyalcs., carbon disulfide, furfural and N,N-dimethylformamide. The new method involves immediate in situ derivatization – liquid liquid microextraction of urine by an Et chloroformate-ethanol-chloroform-pyridine medium and GC-MS anal. of the derivatized analytes in the lower organic phase. The xenometabolite set represents diverse chem. structures and some of hippuric and mercapturic acids also provided unusual derivatives that were unambiguously elucidated by means of new Et chloroformates labeled with stable isotopes and by synthesis of the missing reference standards In the next step, an automated routine was developed for GC-MS/MS anal. using a MetaboAuto sample preparation workstation and the new method was validated for fourteen metabolites over the relevant concentration range of each analyte in the spiked pooled human urine. It shows good linearity (R2 ≥ 0.982), accuracy (from 85% to 120%), precision (from 0.7% to 20%) and recovery (from 89% to 120%). The method performance was further successfully proved by GC-MS/MS anal. of the certified IP45 and RM6009 reference urines. Moreover, we show that the new method opens up the possibility for biomonitoring of combined and cumulative occupational exposures as well as for urinary metabolite profiling of persons exposed to harmful industrial chems. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).Computed Properties of 27115-50-0

The Article related to ethyl chloroformate gcms occupational exposure acidic biomarker metabolite urine, biomarker of occupational exposure, endogenous metabolites, ethyl chloroformate mediated derivatization, urine, xenometabolite and other aspects.Computed Properties of 27115-50-0

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On April 15, 2016, Huang, Zhenhua; Zhang, Qian; Yan, Lianzhong; Zhong, Guizhen; Zhang, Linqi; Tan, Xiaojuan; Wang, Yanli published an article.Electric Literature of 16230-24-3 The title of the article was Approaching the active conformation of 1,3-diaminopyrimidine based covalent inhibitors of Bruton’s tyrosine kinase for treatment of Rheumatoid arthritis. And the article contained the following:

By applying conformational restrictions, the authors were able to discover highly potent 1,3-diaminopyrimidine based covalent inhibitors of BTK, such as (I) (IC50 = 3.76 nM), and providing useful information of its active conformation. The authors are developing these novel small mol. covalent inhibitors of BTK toward oral agents for Rheumatoid arthritis. The experimental process involved the reaction of N-(3-Aminophenyl)acrylamide(cas: 16230-24-3).Electric Literature of 16230-24-3

The Article related to diaminopyrimidine preparation conformation bruton tyrosine kinase inhibitor antirheumatic, 1,3-diamino-pyrimidine, bruton’s tyrosine kinase (btk), collagen-induced arthritis (cia), rheumatoid arthritis (ra) and other aspects.Electric Literature of 16230-24-3

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On August 2, 2018, Lee, Jun; Lee, Young Hun; Park, Byung Sun; Yoo, Hee Won published a patent.Recommanded Product: 16230-24-3 The title of the patent was Preparation of fused pyrimidine derivatives as multi-target kinase inhibitors. And the patent contained the following:

The present invention provides fused pyrimidine derivatives I [X = direct bond, O, NH, C(O) or heterocycloalkyl; Y = alkoxyalkyl, heterocycloalkyl or heterocycloalkylalkyl; W = O or NH; Z = A or B; R1 = H, alkoxy or halogen; R2 = H or dialkylaminoalkyl], or their pharmaceutically acceptable salts or stereoisomers, and pharmaceutical compositions containing them. For example, N-[3-[(2-chloro-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)oxy]phenyl]acrylamide (preparation given) was coupled with 4-[4-(pyrrolidin-1-yl)piperidin-1-yl]aniline (preparation given) to provide compound II. The invention compounds are useful as multi-target kinase inhibitors for the prevention or treatment of cancers or immune-related diseases such as rheumatoid arthritis, Sjoegren’s syndrome, psoriasis, systemic lupus erythematosus, atopy, asthma and multiple sclerosis. The experimental process involved the reaction of N-(3-Aminophenyl)acrylamide(cas: 16230-24-3).Recommanded Product: 16230-24-3

The Article related to fused pyrimidine derivative preparation multitarget kinase inhibitor cancer treatment, immune related disease rheumatoid arthritis sjoegren syndrome psoriasis treatment, systemic lupus erythematosus atopy asthma multiple sclerosis treatment and other aspects.Recommanded Product: 16230-24-3

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On December 1, 2020, Guillen, Marilia; Mora, Asiloe J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramirez, Jeans W.; Burgos, Jose L.; Rincon, Luis; Delgado, Gerzon E. published an article.Formula: C10H11NO3 The title of the article was Two conformational polymorphs of 4-methylhippuric acid. And the article contained the following:

4-Methylhippuric acid {systematic name: 2-[(4-methylbenzoyl)amino]ethanoic acid}, a p-xylene excreted metabolite with a backbone containing three rotatable bonds (R-bonds), is likely to produce more than one stable mol. structure in the solid state. In this work, we prepared polymorph I by slow solvent evaporation (plates with Z’ = 1) and polymorph II by mech. grinding (plates with Z’ = 2). Potential energy surface (PES) anal., rotating the mol. about the C-C-N-C torsion angle, shows four conformational energy basins. The second basin, with torsion angles near -73°, agree with the conformations adopted by polymorph I and mols. A of polymorph II, and the third basin at 57° matched mols. B of polymorph II. The energy barrier between these basins is 27.5 kJ mol-1. Superposition of the mols. of polymorphs I and II rendered a maximum r.m.s. deviation of 0.398 Å. Polymorphs I and II are therefore true conformational polymorphs. The crystal packing of polymorph I consists of C(5) chains linked by N-H···O interactions along the a axis and C(7) chains linked by O-H···O interactions along the b axis. In polymorph II, two mols. (A with A or B with B) are connected by two acid-amide O-H···O interactions rendering R22(14) centrosym. dimers. These dimers alternate to pile up along the b axis linked by N-H···O interactions. A Hirshfeld surface anal. localized weaker noncovalent interactions, C-H···O and C-H···π, with contact distances close to the sum of the van der Waals radii. Electron d. at a local level using the Quantum Theory of Atoms in Mols. (QTAIM) and the Electron Localization Function (ELF), or a semi-local level using noncovalent interactions, was used to rank interactions. Strong closed shell interactions in classical O-H···O and N-H···O hydrogen bonds have electron d. highly localized on bond critical points. Weaker delocalized electron d. is seen around the p-methylphenyl rings associated with dispersive C-H···π and H···H interactions. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).Formula: C10H11NO3

The Article related to two conformational polymorph methylhippuric acid, dft calculations, hirshfeld surface analysis, qtaim and nci topological analysis, conformational polymorphism, hydrogen bonding, noncovalent interactions, single-crystal x-ray diffraction and other aspects.Formula: C10H11NO3

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Compain, Guillaume; Sikk, Lauri; Massi, Lionel; Gal, Jean-Francois; Dunach, Elisabet published an article in 2017, the title of the article was Bond Strength and Reactivity Scales for Lewis Superacid Adducts: A Comparative Study with In(OTf)3 and Al(OTf)3.Recommanded Product: N,N-Diethylacetamide And the article contains the following content:

Metal triflates, often called Lewis superacids, are potent catalysts for organic synthesis. However, the reactivity of a given Lewis superacid toward a given base is difficult to anticipate. A systematic screening of catalysts is often necessary when developing synthetic methodologies. Presented herein is the development of quant. reactivity and bond strength scales by using mass spectrometry (MS). By applying a collision-induced dissociation (CID) technique to the adducts formed between Lewis superacids Al(OTf)3 or In(OTf)3 with amides bases, including monodentate and bidentate ligands, different dissociation pathways were observed Quant. relative energy scales were established by performing energy-resolved mass spectrometry (ERMS) anal. on the adducts. ERMS of the adducts affords a bond strength scale when the fragmentation leads to the loss of a ligand, and reactivity scales when the dissociation leads to the C-F bond activation of one triflate anion or the deprotonation of the ligand. Al(OTf)3 was found to bind stronger to amides than In(OTf)3 and to provide the most reactive adducts. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Recommanded Product: N,N-Diethylacetamide

The Article related to bond strength scale lewis superacid adduct indium triflate aluminum, reactivity scale lewis superacid adduct indium triflate aluminum, lewis superacids, amide bases, bond strength scale, collision-induced dissociation, reactivity scale and other aspects.Recommanded Product: N,N-Diethylacetamide

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On August 2, 2019, Gao, Qinghe; Han, Xinya; Tong, Peiyuan; Zhang, Zhiang; Shen, Haotian; Guo, Yanrong; Bai, Suping published an article.Related Products of 685-91-6 The title of the article was Aerobic α,β-C(sp3)-H Bond Difunctionalization and C-N Bond Cleavage of Triethylamine: Difunctional Ammonium Iodide Enabling the Regioselective Synthesis of 4-Arylpyrimido[1,2-b]indazoles. And the article contained the following:

A novel method for the regioselective synthesis of 4-arylpyrimido[1,2-b]indazoles has been developed via the dual C(sp3)-H bond functionalization and C-N bond cleavage of triethylamine. The elusive acyclic enamine intermediates are effectively in situ generated and captured by aromatic aldehydes to form a wide array of tricyclic products from 3-aminoindazoles under the NH4I-mediated aerobic oxidative conditions. This reaction features easily available feedstock, green and economic conditions, and valuable products. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Related Products of 685-91-6

The Article related to arylpyrimidoindazole regioselective synthesis difunctional ammonium iodide, aromatic aldehyde aminoindazole reaction acyclic enamine intermediate, aerobic carbon hydrogen bond difunctionalization carbon nitrogen cleavage triethylamine and other aspects.Related Products of 685-91-6

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On January 15, 2020, Ren, Jing; Shi, Wei; Zhao, Damin; Wang, Qinglin; Chang, Xiayun; He, Xiangyi; Wang, Xiaojin; Gao, Yong; Lu, Peng; Zhang, Xiquan; Xu, Hongjiang; Zhang, Yinsheng published an article.Category: amides-buliding-blocks The title of the article was Design and synthesis of boron-containing diphenylpyrimidines as potent BTK and JAK3 dual inhibitors. And the article contained the following:

Bruton’s tyrosine kinase (BTK) and Janus kinase 3 (JAK3) are very promising targets for hematol. malignancies and autoimmune diseases. In recent years, a few compounds have been approved as a marketed medicine, and several are undergoing clin. trials. By recombining the dominant backbone of known active compounds, constructing a focused library, and screening a broad panel of kinases, we found a class of compounds with dual activities of anti-BTK and anti-JAK3. Some of the compounds have shown 10-folds more active in the enzyme and cell-based assays than a known active compound Furthermore, liver microsome stability experiments show that these compounds have better stability than ibrutinib. These explorations offered new clues to discover benzoxaborole fragment and pyrimidine scaffold as more effective BTK and JAK3 dual inhibitors. The experimental process involved the reaction of N-(3-Aminophenyl)acrylamide(cas: 16230-24-3).Category: amides-buliding-blocks

The Article related to boron diphenyl pyrimidine derivative preparation btk jak3 inhibitor cancer, autoimmune disease boron diphenyl pyrimidine derivative preparation, autoimmune diseases, btk, benzoxaborole, dual inhibitor, hematological, jak3, pyrimidine and other aspects.Category: amides-buliding-blocks

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On November 30, 2019, Kuang, Hongxuan; Li, Yonghong; Jiang, Wenhui; Wu, Peiqiong; Tan, Jianhua; Zhang, Haibin; Pang, Qihua; Ma, Shengtao; An, Taicheng; Fan, Ruifang published an article.Synthetic Route of 27115-50-0 The title of the article was Simultaneous determination of urinary 31 metabolites of VOCs, 8-hydroxy-2′-deoxyguanosine, and trans-3′-hydroxycotinine by UPLC-MS/MS: 13C- and 15N-labeled isotoped internal standards are more effective on reduction of matrix effect. And the article contained the following:

Human beings are inevitably exposed to volatile organic compounds (VOCs) of anthropogenic emissions as they are ubiquitous atm. pollutants. Smoking is an important exposure route of VOCs for the general population. Health effects induced by VOC exposure raise more concerns as they are identified with carcinogenicity, genotoxicity, neurotoxicity, and reproductive toxicity. trans-3′-Hydroxycotinine (OH-Cot) is a urinary biomarker of smoking, and 8-hydroxy-2′-deoxyguanosine (8-OHDG) is a urinary biomarker of DNA oxidative damage. To develop a method for quantifying VOC exposure levels of the general population and assessing the health risks induced by VOCs from second-hand smoking, an effective, rapid, and high-throughput method for the simultaneous determination of 31 metabolites of VOCs, 8-OHDG, and OH-Cot using solid-phase extraction coupled with UPLC-MS/MS was developed and validated. Method precision and accuracy, extraction recoveries, matrix effects, and storage stabilities of most analytes met the criterion (80-120%). Extraction recoveries increased from 85.1 to 100% after adjustment by isotoped internal standards (ISs). Furthermore, 13C- and 15N-labeled ISs were more effective to reduce the influence of matrix effects on recoveries and precisions than the deuterated analogs (73.0-116% vs. 53.6-140%). This developed method was successfully applied to determine urine samples collected from children. Results showed that N-acetyl-S-(3,4-dihydrobutyl)-L-cysteine, 2,2′-thiodiacetic acid (TGA), and N-acetyl-S-(3-hydroxypropyl-1-methyl)-L-cysteine (HPMMA) were well correlated with 8-OHDG with coefficients higher than 0.82, indicating those VOCs might easily lead to DNA damage. In conclusion, our co-monitoring of metabolites of VOCs with 8-OHDG and OH-Cot in one method provides a robust anal. method, which not only suggests the potential adverse health effects induced by VOCs but also discriminates and evaluates the contribution of passive smoking in human VOC exposure. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).Synthetic Route of 27115-50-0

The Article related to simultaneous determination urine metabolite passive smoking volatile exposure, volatile organic compound dna oxidative damage determination, dna damage, matrix effect, passive smoking, urinary metabolites, volatile organic compounds and other aspects.Synthetic Route of 27115-50-0

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

On May 15, 2017, Song, Anran; Zhang, Jianbin; Ge, Yang; Wang, Changyuan; Meng, Qiang; Tang, Zeyao; Peng, Jinyong; Liu, Kexin; Li, Yanxia; Ma, Xiaodong published an article.Computed Properties of 16230-24-3 The title of the article was C-2 (E)-4-(Styryl)aniline substituted diphenylpyrimidine derivatives (Sty-DPPYs) as specific kinase inhibitors targeting clinical resistance related EGFRT790M mutant. And the article contained the following:

With the aim to overcome the drug resistance induced by the EGFR T790M mutation (EGFRT790M), herein, a family of diphenylpyrimidine derivatives (Sty-DPPYs) bearing a C-2 (E)-4-(styryl)aniline functionality were designed and synthesized as potential EGFRT790M inhibitors. Among them, the compound 10e (N-[3-[[5-fluoro-2-[(E)-4-(3,5-dimethylstyryl)phenylamino]-4-pyrimidinyl]amino]phenyl]-2-acrylamide) displayed strong potency against the EGFRT790M enzyme, with the IC50 of 11.0 nM. Compound 10e also showed a higher SI value (SI = 49.0) than rociletinib (SI = 21.4), indicating its less side effect. In addition, compound 10e could effectively inhibit the proliferation of H1975 cells harboring the EGFRT790M mutation, within the concentration of 2.91 μM. Significantly, compound 10e has low toxicity against the normal HBE cell (IC50 = 22.48 μM). This work provided new insights into the discovery of potent and selective inhibitor against EGFRT790M over wild-type (EGFRWT). The experimental process involved the reaction of N-(3-Aminophenyl)acrylamide(cas: 16230-24-3).Computed Properties of 16230-24-3

The Article related to styrylaniline diphenylpyrimidine derivative preparation egfr mutant kinase inhibitor, nonsmall cell lung carcinoma antitumor resistance diphenylpyrimidine derivative egf, diphenylpyrimidine, egfr(t790m), inhibitor, nsclc, resistance and other aspects.Computed Properties of 16230-24-3

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Jin, Gaowa; Liu, Yanming; Yang, Fan; Yu, Dongping; Yan, Jingyu; Zhou, Weijia; Guo, Zhimou; Zhu, Jianhua; Liang, Xinmiao published an article in 2018, the title of the article was Synthesis and chromatographic evaluation of phenyl/tetrazole bonded stationary phase based on thiol-epoxy ring opening reaction.Recommanded Product: 685-91-6 And the article contains the following content:

A silica-based reversed-phase stationary phase bonding with Ph and tetrazole groups was synthesized by thiol-epoxy ring opening reaction. The bonded groups could not only provide hydrophobic interaction, but also π-π, hydrogen bonding, electrostatic interactions, and so on. The results of characterization with elemental anal. and solid-state 13C cross-polarization magic-angle-spinning NMR spectroscopy indicated the successful preparation of phenyl/tetrazole sulfoether bonded stationary phase. Chromatog. evaluation revealed that phenyl/tetrazole sulfoether bonded stationary phase behaved well under the reversed-phase mode. The column parameters (H, S*, A, B, and C) showed different selectivity compared with some typical com. columns, and it was validated by the separation of estrogen, ginsenoside, alkaloid samples. Based on the different selectivity between phenyl/tetrazole sulfoether bonded stationary phase and C18 columns, phenyl/tetrazole sulfoether bonded stationary phase also showed potential to construct a 2D reversed-phase liquid chromatog. system with C18. And it was verified by the separation of corydalis tuber and curcuma zedoary extracts The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Recommanded Product: 685-91-6

The Article related to chromatog phenyl tetrazole bonded stationary thiol epoxy ring opening, reversed-phase liquid chromatography, stationary phases, thiol-epoxy ring opening reaction, traditional chinese medicine, two-dimensional liquid chromatography and other aspects.Recommanded Product: 685-91-6

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics