Tag: M.W=100-150

Zhang, Jinhong published the artcileStudy on the Staged and Direct Fast Pyrolysis Behavior of Waste Pine Sawdust Using High Heating Rate TG-FTIR and Py-GC/MS, Computed Properties of 517-23-7, the publication is ACS Omega (2022), 7(5), 4245-4256, database is CAplus and MEDLINE.

To understand the fast pyrolysis kinetics and product evolution of waste pine sawdust, high heating rate thermogravimetry-Fourier transform IR (TG-FTIR) was used to obtain the kinetic parameters and the chem. groups formed during the pyrolysis process, while pyrolysis-gas chromatog./mass spectrometry (Py-GC/MS) was used to investigate the detailed compositions of products under the staged (seven stages from 300 to 600°C) and direct fast pyrolysis process. Spectral bands were identified for acids, alcs., aldehydes, aromatics, esters, ethers, hydrocarbons, ketones, phenols, and sugars. Research found that the apparent activation energy for fast pyrolysis is much higher than that of slow pyrolysis. The evolution of CO₂ is the major deoxygenation route. Cracking mainly occurred at the 450°C stage with phenols, ketones, aldehydes, and sugars as the main products. The product distributions for different stages are significantly different; the selectivity of aldehydes decreased, while phenols showed an upward trend with an increase in pyrolysis temperature Ketones and sugars reached their peak values at 450°C. The changes in the mol. composition of each stage helped to understand the pyrolysis process. Compared with the staged pyrolysis, the direct pyrolysis process had higher selectivity of acids, aldehydes, esters, and sugars and lower selectivity of phenols, ketones, and alcs.

ACS Omega published new progress about 517-23-7. 517-23-7 belongs to esters-buliding-blocks, auxiliary class Tetrahydrofuran,Ketone,Ester, name is 3-Acetyldihydrofuran-2(3H)-one, and the molecular formula is C11H8N2O2, Computed Properties of 517-23-7.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Swellmeen, Lubna published the artcileStructure based drug design of Pim-1 kinase followed by pharmacophore guided synthesis of quinolone-based inhibitors, Name: Ethyl 3-(dimethylamino)acrylate, the publication is Bioorganic & Medicinal Chemistry (2017), 25(17), 4855-4875, database is CAplus and MEDLINE.

Over expression of Human phosphatidylinositol mannoside kinases isoform 1 (Pim-1 kinase) has been reported in several leukemia and solid tumors. The authors’ continuous interest to reveal the secrecies of the mysterious Pim-1 kinase binding pocket has led the authors to employ a structure based drug design procedure based on receptor-ligand pharmacophore generation protocol implemented in Discovery Studio 4.5 (DS 4.5). Subsequently, the authors collected 104 crystal structures of Pim-1 kinase from the Protein Data Bank (PDB) and used them to generate pharmacophores based on the anticipated co-crystallized ligand-Pim 1 kinase receptor interactions. All selected pharmacophoric features were enumerated and only those that had corresponding valuable receptor-ligand interactions were retained. This was followed by modeling all pharmacophore combinations and scoring them according to their Receiver Operating Characteristic (ROC) curve anal. parameters as well as a DS.4.5 built-in Genetic Function Algorithm (GFA) validating model. Accordingly, 111 pharmacophores resulted with acceptable ROC performances; 1XWS_2_04, 2BIK_2_06, and 1XWS_2_06 (ROC AUC value of: 0.770, 0.743 and 0.741 resp.) were the best pharmacophores. These pharmacophores were employed to guide the synthesis of new series of 7-[(2-Carboxyethyl)amino]-1-substituted-6-fluoro-8-nitro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid and their reduced 8-amino derivatives The synthesized compounds were later evaluated for their Pim-1 kinase inhibitory potencies. Of which the most potent illustrated an IC₅₀ value of 0.29 μM against Pim-1 kinase.

Bioorganic & Medicinal Chemistry published new progress about 924-99-2. 924-99-2 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Amine,Aliphatic hydrocarbon chain,Ester, name is Ethyl 3-(dimethylamino)acrylate, and the molecular formula is C12H6NNaO4, Name: Ethyl 3-(dimethylamino)acrylate.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Al-Hiari, Yusuf M. published the artcileSynthesis and biological evaluation of substituted tetrahydro-1H-quino[7,8-b][1,4]benzodiazepine-3-carboxylic derivatives, Computed Properties of 924-99-2, the publication is Farmacia (Bucharest, Romania) (2014), 62(3), 570-588, database is CAplus.

This research paper aims the preparation of substituted tetrahydroquino[7,8-b][1,4]benzodiazepine-3-carboxylic acids I (R = F, Me, H₂N). Reaction of 7-chloro-1-cyclopropyl-6-fluoro-8-nitro-1,4-dihydroquinoline-3-carboxylic acid with each of 2-amino-5-methylbenzoic acid, 2-amino-5-flourobenzoic acid, and 2-amino-5-nitrobenzoic acid yielded 8-nitro-7-substituted anilino-1,4-dihydroquinoline-3-carboxylic acids with low yields. Reduction of 8-nitro-7-substituted anilino-1,4-dihydroquinoline-3-carboxylic acids with sodium dithionite or stannous chloride resulted in the production of 8-amino-7-substituted aniline-1,4-dihydro-quinoline-3-carboxylic acids II. Polyphosphoric acid (PPA) catalyzed thermal lactamization of 8-amino-7-substituted aniline-1,4-dihydro-quinoline-3-carboxylic acids resulted in the production of I. The prepared targets and the intermediates have shown interesting antibacterial activity mainly against gram pos. strains. In particular, the reduced intermediates II showed good activity against standard S. aureus (MIC = 0.05 – 0.19 μg/mL). Intermediates II have also shown reasonable activity against resistant gram pos. strains. The targets I (R = F, H₂N) have comparable activity to the reference against standard gram pos. strains.

Farmacia (Bucharest, Romania) published new progress about 924-99-2. 924-99-2 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Amine,Aliphatic hydrocarbon chain,Ester, name is Ethyl 3-(dimethylamino)acrylate, and the molecular formula is C7H13NO2, Computed Properties of 924-99-2.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Pietrasiak, Ewa published the artcileSynthesis of 2-Substituted Aziridine-2-Carboxylic Esters via Michael-Induced Ring-Closure Strategy, Computed Properties of 19788-49-9, the publication is Synlett (2017), 28(16), 2115-2120, database is CAplus.

A Michael-induced ring-closure (MIRC) strategy allowing the synthesis of 2-substituted aziridine-2-carboxylic esters was presented. A broad spectrum of nucleophiles was applied, leading to large diversity of products which were subjected to further structural modifications. Diastereoselective ring closure was observed in the case of chiral substrates.

Synlett published new progress about 19788-49-9. 19788-49-9 belongs to esters-buliding-blocks, auxiliary class Thiol,Aliphatic hydrocarbon chain,Ester, name is Ethyl 2-mercaptopropanoate, and the molecular formula is C5H10O2S, Computed Properties of 19788-49-9.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Oehme, Guenther published the artcileTheory of α-keto acids. XVI. Infrared and dipole moment measurements for study of the steric effect of alkyl radicals in the β-position on the conformation of ethyl α-bromo-carboxylates and ethyl α-ketocarboxylates, Name: Ethyltert-butylacetate, the publication is Chemische Berichte (1968), 101(4), 1499-509, database is CAplus.

The dipole moments and ir spectra of the title compounds, RCHBrCO2Et (I) and RCOCO2Et (II), were dependent on the size of the alkyl R group. In the series R = Me, Et, iso-Pr, tert-Bu, a discontinuity, attributed to conformational differences between halo and ester or α-carbonyl and ester groups, was observed in going from iso-Pr to tert-Bu. Among the I, only I (R = tert-Bu) was present in rotational isomer form, while for the II, coexisting conformational isomers were generally detected.

Chemische Berichte published new progress about 5340-78-3. 5340-78-3 belongs to esters-buliding-blocks, auxiliary class Aliphatic Chain, name is Ethyltert-butylacetate, and the molecular formula is C8H16O2, Name: Ethyltert-butylacetate.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Sormani, Maria Pia published the artcileBreakthrough SARS-CoV-2 infections after COVID-19 mRNA vaccination in MS patients on disease modifying therapies during the Delta and the Omicron waves in Italy, Computed Properties of 624-49-7, the publication is EBioMedicine (2022), 104042, database is CAplus and MEDLINE.

In this study we aimed to monitor the risk of breakthrough SARS-CoV-2 infection in patients with MS (pwMS) under different DMTs and to identify correlates of reduced protection. This is a prospective Italian multicenter cohort study, long-term clin. follow-up of the CovaXiMS (Covid-19 vaccine in Multiple Sclerosis) study. 1855 pwMS scheduled for SARS-CoV-2 mRNA vaccination were enrolled and followed up to a mean time of 10 mo. The cumulative incidence of breakthrough Covid-19 cases in pwMS was calculated before and after Dec. 2021, to sep. the Delta from the Omicron waves and to account for the advent of the third vaccine dose.1705 pwMS received 2 m-RNA vaccine doses, 21/28 days apart. Of them, 1508 (88.5%) had blood assessment 4 wk after the second vaccine dose and 1154/1266 (92%) received the third dose after a mean interval of 210 days (range 90-342 days) after the second dose. During follow-up, 131 breakthrough Covid-19 infections (33 during the Delta and 98 during the Omicron wave) were observed The probability to be infected during the Delta wave was associated with SARS-CoV-2 antibody levels measured after 4 wk from the second vaccine dose (HR=0.57, p < 0.001); the protective role of antibodies was preserved over the whole follow up (HR=0.57, 95%CI=0.43-0.75, p < 0.001), with a significant reduction (HR=1.40, 95%CI=1.01-1.94, p=0.04) for the Omicron cases. The third dose significantly reduced the risk of infection (HR=0.44, 95%CI=0.21-0.90,p=0.025) during the Omicron wave. The risk of breakthrough SARS-CoV-2 infections is mainly associated with reduced levels of the virus-specific humoral immune response. Supported by FISM – Fondazione Italiana Sclerosi Multipla – cod. 2021/Special-Multi/001 and financed or co-financed with the ‘5 per mille’ public funding.

EBioMedicine published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C13H14N2O, Computed Properties of 624-49-7.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Spielman, M. A. published the artcileMesitylmagnesium bromide as a reagent in the acetoacetic ester condensation, SDS of cas: 5340-78-3, the publication is Journal of the American Chemical Society (1937), 2009-10, database is CAplus.

Et isovalerate (I), Et tert-butylacetate (II) and Et isobutyrate (III), 3 esters which do not undergo the acetoacetic ester type of condensation with EtONa, do so with mesitylmagnesium bromide (IV). Since the resulting β-keto esters give no color with FeCl₃, their failure to be formed in the presence of EtONa is attributed to their inability to enolize as do ordinary β-keto esters. I (24 g.) in 2 volumes Et₂O and 0.189 mole of IV in 170 cc. Et₂O give 10 g. (51%) of Et α-isovalerylisovalerate, b₃₂ 128-33°; if the ester is added to the IV, the yield is substantially the same, but the product is more difficult to purify; iso-PrMgBr gave 1.2% yields. II (27 g.) and 0.194 mole of IV give 32% of Et α,γ-di-tert-butylacetoacetate, b₃₂ 138-40°, n_D²⁵ 1.4389; hydrolysis at 200° with 8% KOH in 50% EtOH yields dineopentyl ketone, b₇₄₀ 185°, n_D²⁵ 1.4210; semicarbazone, m. 178-9°. III gives 26.5% of Et tetramethylacetoacetate, b₃₃, 105-9°. Et stearate gives 27% of Et α-stearylstearate, m. 48-9°.

Journal of the American Chemical Society published new progress about 5340-78-3. 5340-78-3 belongs to esters-buliding-blocks, auxiliary class Aliphatic Chain, name is Ethyltert-butylacetate, and the molecular formula is C6H12N2O, SDS of cas: 5340-78-3.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Selmani, Aymane published the artcileModularity in the C_sp3 Space-Alkyl Germanes as Orthogonal Molecular Handles for Chemoselective Diversification, Related Products of esters-buliding-blocks, the publication is ACS Catalysis (2022), 12(9), 4833-4839, database is CAplus.

To meet the need for a rapid, streamlined, and potentially automatable mol. synthesis, modular coupling approaches are highly desired. While the diversification of aromatic mols., i.e., C_sp2 space, has greatly advanced, modular syntheses in the C_sp3 space are comparably much less developed. This report explores the potential of alternative functional handles, i.e., alkyl germanes, in this context, which combine features of stability and synthesizability with selective reactivity. The authors show the chemoselective functionalization of alkyl germanes (R-GeEt₃) under photoredox conditions (Giese addition) and the implementation in a modular building block, which allows for selective diversification of C_sp3-halogen vs. C_sp3-Bpin vs. C_sp3-GeEt₃ sites.

ACS Catalysis published new progress about 624-49-7. 624-49-7 belongs to esters-buliding-blocks, auxiliary class Inhibitor,Natural product, name is Dimethyl fumarate, and the molecular formula is C7H8BFO2, Related Products of esters-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Kenny, Miles published the artcilePalladium-Catalysed Construction of All-Carbon Quaternary Centres with Propargylic Electrophiles: Challenges in the Simultaneous Control of Regio-, Chemo- and Enantioselectivity, Category: esters-buliding-blocks, the publication is Synthesis (2018), 50(9), 1796-1814, database is CAplus.

This article describes the palladium-catalyzed three-component coupling of 1,3-dicarbonyl compounds with nucleophiles and propargylic electrophiles for the generation of quaternary all-carbon centers in a single step, which necessitates the simultaneous control of regio-, chemo- and enantioselectivity. The use of propargyl enol carbonates, the source of two of the components, was found to be essential in maintaining high levels of regiocontrol and chemoselectivity, whereas a careful anal. of pK_a trends of O-, C- and N-nucleophiles as the other coupling partner indicates that the highest levels of selectivity are likely to be obtained with relatively acidic species, such as phenols, 1,3-dicarbonyl compounds and aromatic N-heterocycles. Finally, studies towards the development of the catalytic enantioselective construction of quaternary all-carbon centers by means of alkenylation and allylic alkylation are disclosed.

Synthesis published new progress about 517-23-7. 517-23-7 belongs to esters-buliding-blocks, auxiliary class Tetrahydrofuran,Ketone,Ester, name is 3-Acetyldihydrofuran-2(3H)-one, and the molecular formula is C6H8O3, Category: esters-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics

Soelter, Jan published the artcileComputational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map, Synthetic Route of 19788-49-9, the publication is Scientific Reports (2020), 10(1), 77, database is CAplus and MEDLINE.

Progress in olfactory research is currently hampered by incomplete knowledge about chem. receptive ranges of primary receptors. Moreover, the chem. logic underlying the arrangement of computational units in the olfactory bulb has still not been resolved. We undertook a large-scale approach at characterizing mol. receptive ranges (MRRs) of glomeruli in the dorsal olfactory bulb (dOB) innervated by the MOR18-2 olfactory receptor, also known as Olfr78, with human ortholog OR51E2. Guided by an iterative approach that combined biol. screening and machine learning, we selected 214 odorants to characterize the response of MOR18-2 and its neighboring glomeruli. We found that a combination of conventional physico-chem. and vibrational mol. descriptors performed best in predicting glomerular responses using nonlinear Support-Vector Regression. We also discovered several previously unknown odorants activating MOR18-2 glomeruli, and obtained detailed MRRs of MOR18-2 glomeruli and their neighbors. Our results confirm earlier findings that demonstrated tunotopy, i.e., glomeruli with similar tuning curves tend to be located in spatial proximity in the dOB. In addition, our results indicate chemotopy, i.e., a preference for glomeruli with similar physico-chem. MRR descriptions being located in spatial proximity. Together, these findings suggest the existence of a partial chem. map underlying glomerular arrangement in the dOB. Our methodol. that combines machine learning and physiol. measurements lights the way towards future high-throughput studies to deorphanise and characterize structure-activity relationships in olfaction.

Scientific Reports published new progress about 19788-49-9. 19788-49-9 belongs to esters-buliding-blocks, auxiliary class Thiol,Aliphatic hydrocarbon chain,Ester, name is Ethyl 2-mercaptopropanoate, and the molecular formula is C12H16O3, Synthetic Route of 19788-49-9.

Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics