Tag: M.W=200-250

Pegoli, Andrea published the artcileRadiolabeled Dibenzodiazepinone-Type Antagonists Give Evidence of Dualsteric Binding at the M₂ Muscarinic Acetylcholine Receptor, Application In Synthesis of 140-28-3, the publication is Journal of Medicinal Chemistry (2017), 60(8), 3314-3334, database is CAplus and MEDLINE.

The dualsteric ligand approach, aiming at ligands with improved subtype selectivity, has been increasingly applied to muscarinic receptors (MRs). In this article we present the synthesis and characterization of a M₂R subtype-preferring radiolabeled dibenzodiazepinone-type antagonist [³H]UNSW-MK259, (I) and its homodimeric analog [³H]UR-AP060, (II). Saturation binding studies at the M₂R, using the orthosteric antagonist atropine to determine unspecific binding, proved that the monomeric and the dimeric compound bind to the orthosteric binding site (apparent K_d: 0.87 and 0.24 nM, resp.). Various binding studies with I and II at the M₂R, for instance, saturation binding experiments in the presence of the allosteric MR modulators W84 or LY2119620 (Schild-like anal.) suggested a competitive mechanism between the allosteric modulator and the dibenzodiazepinone derivatives, and thus a dualsteric binding mode of both I and II. This was consistent with the results of M₂R MD simulations (¡Ý2 ¦Ìs) performed with I and II.

Journal of Medicinal Chemistry published new progress about 140-28-3. 140-28-3 belongs to catalysis-chemistry, auxiliary class Benzenes, name is N1,N2-Dibenzylethane-1,2-diamine, and the molecular formula is C16H20N2, Application In Synthesis of 140-28-3.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kolchina, E. F. published the artcileSynthesis and photoinitiating properties of N-substituted 2,6-diisopropylanilines, Formula: C14H23N, the publication is Russian Journal of Organic Chemistry (2011), 47(6), 855-861, database is CAplus.

Reactions of 2,6-diisopropylaniline and its 4-bromo and 4-thiocyanato derivatives with MeI in DMF in the presence of potassium carbonate gave exclusively the N,N-dimethyl-substituted products. Heating of 2,6-diisopropylaniline and 2,6-diisopropyl-4-thiocyanatoaniline with MeI without a solvent afforded only N-Me derivatives Diffraction efficiencies of the products were measured and they are effective co-initiators of photopolymerization

Russian Journal of Organic Chemistry published new progress about 2909-77-5. 2909-77-5 belongs to catalysis-chemistry, auxiliary class Amine,Benzene, name is 2,6-Diisopropyl-N,N-dimethylaniline, and the molecular formula is C14H23N, Formula: C14H23N.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Tseng, Hsi-Ching published the artcile[¦Ç⁵-Cp*B-Mes]⁺: A Masked Potent Boron Lewis Acid, Safety of Bis(4-fluorophenyl)methane, the publication is Organometallics (2019), 38(22), 4516-4521, database is CAplus.

The chem. of the B cation was revitalized in the past decade due to its newfound application in stoichiometric and catalytic organic reactions. To extend the frontier of B cation catalysis, the authors came to discover that a mesityl-substituted ¦Ç⁵-Cp^*-coordinated B cation could serve as a powerful Lewis acid for organic catalytic transformations. The B cation [Cp^*B-Mes][B(C₆F₅)₄] ([1][B(C₆F₅)₄]) stabilized in a boronium-like electronic structure binds to Et₃PO readily and displays an acceptor number exceeding that of B(C₆F₅)₃ on the Gutmann-Beckett acidity scale. The steric and electronic stabilization exerted by the electron-donating Cp^* renders the highly Lewis acidic B cation an easy-to-handle catalyst for hydrodeoxygenation of aryl ketones at ambient temperature The exceptional catalytic performance of [1]⁺ implies that the incorporation of a coordinatively flexible substituent at B is critical in bringing catalytic activity and stability to B cation catalysts.

Organometallics published new progress about 457-68-1. 457-68-1 belongs to catalysis-chemistry, auxiliary class Fluoride,Benzene, name is Bis(4-fluorophenyl)methane, and the molecular formula is C18H17N5O3, Safety of Bis(4-fluorophenyl)methane.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Chen, Wen-Ching published the artcileExpanding the ligand framework diversity of carbodicarbenes and direct detection of boron activation in the methylation of amines with CO₂, HPLC of Formula: 2909-77-5, the publication is Angewandte Chemie, International Edition (2015), 54(50), 15207-15212, database is CAplus and MEDLINE.

A simple and convergent synthetic strategy used to increase the diversity of the carbodicarbenes I (7a–f, R¹ = 2-pyridyl, ⁱPr, 2,6-ⁱPr₂C₆H₃; R² = Me, ⁱPr, 2,6-ⁱPr₂C₆H₃; R³ = Me, ⁱPr) ligand framework through incorporation of unsym. pendant groups is reported. The carbenes 7a–f catalyze 9-BBN-promoted reductive methylation of primary and secondary amines with carbon dioxide. Structural anal. and spectroscopic studies of ligands and their Rh complexes are reported. Reactivity studies reveal carbodicarbenes as competent organocatalysts for amine methylation using CO₂ as a synthon. A unique B-H-activated boron-carbodicarbene complex was isolated as a reaction intermediate, providing mechanistic insight into the CO₂ functionalization process.

Angewandte Chemie, International Edition published new progress about 2909-77-5. 2909-77-5 belongs to catalysis-chemistry, auxiliary class Amine,Benzene, name is 2,6-Diisopropyl-N,N-dimethylaniline, and the molecular formula is C14H23N, HPLC of Formula: 2909-77-5.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Hu, Maowei published the artcileEfficient and Stable Dye-Sensitized Solar Cells Based on a Tetradentate Copper(II/I) Redox Mediator, Category: catalysis-chemistry, the publication is ACS Applied Materials & Interfaces (2018), 10(36), 30409-30416, database is CAplus and MEDLINE.

The identification of an efficient and stable redox mediator is of paramount importance for commercialization of dye-sensitized solar cells (DSCs). Herein, a new class is reported of copper complexes containing diamine-dipyridine tetradentate ligands (L1 = N,N’-dibenzyl-N,N’-bis(pyridin-2-ylmethyl)ethylenediamine; L2 = N,N’-dibenzyl-N,N’-bis(6-methylpyridin-2-ylmethyl)ethylenediamine) as redox mediators in DSCs. Devices constructed with [Cu(L2)]^2+/+ redox couple afford an impressive power conversion efficiency (PCE) of 9.2% measured under simulated one sun irradiation (100 mW cm^-2, AM 1.5G), which is among the top efficiencies reported thus far for DSCs with copper complex-based redox mediators. Remarkably, the excellent air, photo, and electrochem. stability of the [Cu(L2)]^2+/+ complexes renders an outstanding long-term stability of the whole DSC device, maintaining ?90% of the initial efficiency over 500 h under continuous full sun irradiation This work unfolds a new platform for developing highly efficient and stable redox mediators for large-scale application of DSCs.

ACS Applied Materials & Interfaces published new progress about 140-28-3. 140-28-3 belongs to catalysis-chemistry, auxiliary class Benzenes, name is N1,N2-Dibenzylethane-1,2-diamine, and the molecular formula is C16H20N2, Category: catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Su, Bo-Han published the artcileIn Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage, COA of Formula: C13H10F2, the publication is Journal of Chemical Information and Modeling (2010), 50(7), 1304-1318, database is CAplus and MEDLINE.

Blockage of the human ether-a-go-go related gene (hERG) potassium ion channel is a major factor related to cardiotoxicity. Hence, drugs binding to this channel have become an important biol. end point in side effects screening. A set of 250 structurally diverse compounds screened for hERG activity from the literature was assembled using a set of reliability filters. This data set was used to construct a set of two-state hERG QSAR models. The descriptor pool used to construct the models consisted of 4D-fingerprints generated from the thermodn. distribution of conformer states available to a mol., 204 traditional 2D descriptors and 76 3D VolSurf-like descriptors computed using the Mol. Operating Environment (MOE) software. One model is a continuous partial least-squares (PLS) QSAR hERG binding model. Another related model is an optimized binary classification QSAR model that classifies compounds as active or inactive. This binary model achieves 91% accuracy over a large range of mol. diversity spanning the training set. Two external test sets were constructed. One test set is the condensed PubChem bioassay database containing 876 compounds, and the other test set consists of 106 addnl. compounds found in the literature. Both of the test sets were used to validate the binary QSAR model. The binary QSAR model permits a structural interpretation of possible sources for hERG activity. In particular, the presence of a polar neg. group at a distance of 6-8 ? from a hydrogen bond donor in a compound is predicted to be a quite structure-specific pharmacophore that increases hERG blockage. Since a data set of high chem. diversity was used to construct the binary model, it is applicable for performing general virtual hERG screening.

Journal of Chemical Information and Modeling published new progress about 457-68-1. 457-68-1 belongs to catalysis-chemistry, auxiliary class Fluoride,Benzene, name is Bis(4-fluorophenyl)methane, and the molecular formula is C9H8BNO2, COA of Formula: C13H10F2.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Chen, Ting published the artcileThe synthesis and herbicidal evaluation of fluorine-containing phenoxyacetoxyalkylphosphonate derivatives, SDS of cas: 163839-73-4, the publication is Phosphorus, Sulfur and Silicon and the Related Elements (2006), 181(9), 2135-2145, database is CAplus.

To investigate the influence of a fluorine moiety on the biol. activity of phenoxyacetoxyalkylphosphonates, e.g., 2-Cl,4-FC₆H₃OCH₂CO₂CHMeP(O)(OMe)₂ (I), a series of fluorine-containing phenoxyacetoxyalkylphosphonates were synthesized and screened for herbicidal activity in a greenhouse. The majority of the title compounds showed better preemergence activity than postemergence activity against the test plants, especially on monocotyledon. Compound I exhibited notable activity. Results showed that by introducing a fluorine moiety to the parent structure of phenoxyacetoxyalkylphosphonates, a series of new compounds with satisfactory herbicidal activity could be synthesized. A reasonable combination of a fluorine moiety and other substituents on the benzene ring had a great influence on the herbicidal activity.

Phosphorus, Sulfur and Silicon and the Related Elements published new progress about 163839-73-4. 163839-73-4 belongs to catalysis-chemistry, auxiliary class Trifluoromethyl,Fluoride,Carboxylic acid,Benzene,Ether, name is 2-(4-(Trifluoromethyl)phenoxy)acetic acid, and the molecular formula is C9H7F3O3, SDS of cas: 163839-73-4.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kimberley, Louis published the artcileThe Origin of Catalytic Benzylic C-H Oxidation over a Redox-Active Metal-Organic Framework, SDS of cas: 457-68-1, the publication is Angewandte Chemie, International Edition (2021), 60(28), 15243-15247, database is CAplus and MEDLINE.

Selective oxidation of benzylic C-H compounds to ketones is important for the production of a wide range of fine chems., and is often achieved using toxic or precious metal catalysts. Herein, we report the efficient oxidation of benzylic C-H groups in a broad range of substrates under mild conditions over a robust metal-organic framework material, MFM-170, incorporating redox-active [Cu₂^II(O₂CR)₄] paddlewheel nodes. A comprehensive investigation employing ESR (EPR) spectroscopy and synchrotron X-ray diffraction has identified the critical role of the paddlewheel moiety in activating the oxidant ^tBuOOH (tert-Bu hydroperoxide) via partial reduction to [Cu^IICu^I(O₂CR)₄] species.

Angewandte Chemie, International Edition published new progress about 457-68-1. 457-68-1 belongs to catalysis-chemistry, auxiliary class Fluoride,Benzene, name is Bis(4-fluorophenyl)methane, and the molecular formula is C13H10F2, SDS of cas: 457-68-1.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kupriyanova, Olga V. published the artcilePotential of chromatography and mass spectrometry for the differentiation of three series of positional isomers of 2-(dimethoxyphenyl)-N-(2-halogenobenzyl)ethanamines, Name: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, the publication is Drug Testing and Analysis (2022), 14(6), 1102-1115, database is CAplus and MEDLINE.

N-(2-substituted benzyl)-2,5-dimethoxyphenethylamines often cause severe poisonings which has led to their legal prohibition in many countries. At the same time, their positional isomers can be studied as potential therapeutic drugs. In this regard, the search for various approaches to differentiate these isomers is an important practical task, the solution of which would guarantee from identification errors during laboratory anal. In this paper, the possibilities of differentiation of isomers varying in the position of two methoxy groups in the phenylethyl part of the mol. are considered on the example of compounds of NBF, NBCl, and NBBr series by chromatog.-mass spectrometry methods. Gas or liquid reverse-phase chromatog. in the proposed chromatog. separation modes has demonstrated their ability to resolve this problem reliably. Data on retention indexes of isomeric compounds and their derivatives can serve as an addnl. identification criterion for gas chromatog.-mass spectrometry (GC-MS) anal. Differentiation of NBF and NBCl isomers using electron ionization (EI) mass spectra is feasible only if both the spectrum of the compound and its N-trifluoroacetyl derivative are registered; differentiation of NBBr positional isomers under these conditions does not require obtaining the derivatives Using electrospray ion source, the compounds can easily be differentiated based on the distinctive features of their collision induced dissociation (CID) spectra recorded at low energy values, which also does not require the synthesis of derivatives The data presented in current paper will be useful for anal. in laboratories providing the determination of narcotic drugs.

Drug Testing and Analysis published new progress about 4230-93-7. 4230-93-7 belongs to catalysis-chemistry, auxiliary class Alkenyl,Nitro Compound,Benzene,Ether, name is 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, and the molecular formula is C10H11NO4, Name: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kupriyanova, Olga V. published the artcileSynthesis and determination of analytical characteristics and differentiation of positional isomers in the series of N-(2-methoxybenzyl)-2-(dimethoxyphenyl)ethanamine using chromatography-mass spectrometry, Category: catalysis-chemistry, the publication is Drug Testing and Analysis (2020), 12(8), 1154-1170, database is CAplus and MEDLINE.

N-(2-Methoxybenzyl)-2,5-dimethoxyphenethylamines (NBOMes) are synthetic phenethylamine derivatives emerging on the global drug market and reported to be associated with untoward effects in people who use drugs. Its action involves agonism at serotonin 5-HT_2A receptors, affecting cognitive and behavioral processes. However, certain isomers of NBOMes may not show any psychoactive effects. They are not controlled by legislation and can be tested as pharmaceutical drugs. This study deals with the differentiation among positional isomers of 25H-NBOMe differing in the position of the two methoxy groups in the phenylethyl moiety of the mol., using chromatog.-mass spectrometry methods. The gas chromatog. anal. showed that the isothermal mode was more efficient than the usually applied temperature-programming mode for the separation of the mentioned isomers. Electron ionization mass spectra of 25H-NBOMe isomers were highly similar, often resulting in a high probability of erroneous identification. However, mass spectra of their trifluoroacetyl or pentafluoropropanoyl derivatives were easily identified as they contained fragments with many significant differences. The proposed anal. using liquid chromatog.-tandem mass spectrometry could distinguish the isomers of 25H-NBOMe without the need for any derivatization.

Drug Testing and Analysis published new progress about 4230-93-7. 4230-93-7 belongs to catalysis-chemistry, auxiliary class Alkenyl,Nitro Compound,Benzene,Ether, name is 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, and the molecular formula is C10H11NO4, Category: catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia