Author: Jessica.F

Cinelli, Maris A. published the artcileCorrection to Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors [Erratum to document cited in CA166:529893], Safety of (S)-2-Methylpropane-2-sulfinamide, the main research area is aminoquinoline derivative preparation nNOS inhibitor neurodegenerative disorder erratum.

In the original publication on Page 3975, Under the paragraph heading “”Inhibitor Complex Crystal Preparation””, lines 9-10 state “”… for human eNOS, 12-15% PEG3350, 0.1 M Bis-Tris, pH 6.5, …”” should read “”… for human eNOS, 12-15% PEG3350, 0.1 M Bis-Tris, pH 7.5, …””; the correction is provided here.

Journal of Medicinal Chemistry published new progress about Central nervous system agents. 343338-28-3 belongs to class amides-buliding-blocks, name is (S)-2-Methylpropane-2-sulfinamide, and the molecular formula is C4H11NOS, Safety of (S)-2-Methylpropane-2-sulfinamide.

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

Spinn, Alexander published the artcileCharge Anisotropy of Nitrogen: Where Chemical Intuition Fails, Product Details of C2H5NO, the main research area is charge anisotropy nitrogen atom ammonia amine amide force field.

For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of at. and mol. systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the atom centers. A major shortcoming of this approach, its inability to model anisotropies in the ESP, can be mitigated using addnl. charge sites. It has been shown that nitrogen is the most problematic element abundant in many polymers as well as large mols. of biol. origin. To tackle this issue, small organic mols. containing a single nitrogen atom were studied. In performing rigorous scans of the surroundings of these nitrogen atoms, positions where a single extra charge can enhance the ESP description the most were identified. Significant improvements are found for ammonia, amines, and amides. Interestingly, the optimal location for the extra charge does not correlate with the chem. intuitive position of the nitrogen lone pair. In fact, the placement of an extra charge in the lone-pair location does not lead to significant improvements in most cases.

Journal of Chemical Theory and Computation published new progress about Amides Role: PRP (Properties). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Product Details of C2H5NO.

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

Shamshir, Adel published the artcileProbing the retention mechanism of small hydrophilic molecules in hydrophilic interaction chromatography using saturation transfer difference nuclear magnetic resonance spectroscopy, Category: amides-buliding-blocks, the main research area is retention mechanism hydrophilic mol interaction chromatog; saturation transfer difference NMR.

The interactions and dynamic behavior of a select set of polar probe solutes have been investigated on three hydrophilic and polar com. stationary phases using saturation transfer difference 1H NMR (STD-NMR) spectroscopy under magic angle spinning conditions. The stationary phases were equilibrated with a select set of polar solutes expected to show different interaction patterns in mixtures of deuterated acetonitrile and deuterium oxide, with ammonium acetate added to a total concentration that mimics typical eluent conditions for hydrophilic interaction chromatog. (HILIC). The methylene groups of the stationary phases were selectively irradiated to saturate the ligand protons, at frequencies that minimized the overlaps with reporting protons in the test probes. During and after this radiation, the saturation rapidly spreads to all protons in the stationary phase by spin diffusion, and from those to probe protons in contact with the stationary phase. Probe protons that have been in close contact with the stationary phase and subsequently been released to the solution phase will have been more saturated due to a more efficient transfer of spin polarization by the nuclear Overhauser effect. They will therefore show a higher signal after processing of the data. Saturation transfers to protons in neutral and charged solutes could in some instances show clear orientation patterns of these solutes towards the stationary phases. The saturation profile of formamide and its N-methylated counterparts showed patterns that could be interpreted as oriented hydrogen bond interaction. From these studies, it is evident that the functional groups on the phase surface have a strong contribution to the selectivity in HILIC, and that the retention mechanism has a significant contribution from oriented interactions.

Journal of Chromatography A published new progress about HPLC (hydrophilic interaction). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Category: amides-buliding-blocks.

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

Sanabria, Marialy N. published the artcileNontraditional Application of the Photo-Fenton Process: A Novel Strategy for Molecular Construction Using Formamide and Flow Chemistry, Computed Properties of 123-39-7, the main research area is oxindole preparation; arylacrylamide formamide photo Fenton continuous flow; spirooxindole preparation.

Instead of destroying organic compounds, for the first time the photo-Fenton reaction was employed to construct Oxindoles I [R = H, Me; R1 = Me, Bn; R2 = H, 5-Me, 6-OMe, etc.; R3 = Me, allyl, Bn] and spiro-oxindole scaffolds e.g. II, which were frequently found in natural products. The development of a photochem. flow reactor employing the photo-Fenton reaction in formamide resulted in an excellent synthetic methodol. for oxindoles. Also, novel synthetic approaches for new spiro compounds were efficiently developed using functionalized oxindoles as key intermediates.

Organic Process Research & Development published new progress about Fenton reaction (photo-Fenton). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.

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

Brandao, Idney published the artcileDensity functional theory investigation of the second hyperpolarizability of the phenol blue in solution, Computed Properties of 123-39-7, the main research area is second electronic hyperpolarizability phenol blue polar solvent DFT.

The second electronic hyperpolarizability (γ) of the phenol blue (PB) in several solvents in a wide range of dielec. constants is investigated using the D. Functional Theory. The performance of hybrid functionals, with and without long-range correction, is addressed by comparison to Hartree-Fock calculations Among the employed exchange-correlation functionals, the LC-BLYP functional is suitable for describing the behavior of γ in solution LC-BLYP results indicate a clear relationship between the second hyperpolarizability and the bond length alternation (BLA) coordinate for PB in solution, in agreement with experiment

Chemical Physics Letters published new progress about Exchange-correlation potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.

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

Thevis, Mario published the artcileMass spectrometry of hydantoin-derived selective androgen receptor modulators, Computed Properties of 125328-80-5, the main research area is hydantoin derivative preparation mass spectra androgen receptor modulator model.

N-Aryl-hydroxybicyclohydantoins represent a new class of tissue-selective anabolic agents [selective androgen receptor modulators (SARMs)] and are promising therapeutics as well as drugs prohibited in amateur and professional sport. The dissociation behavior after neg. and pos. electrospray ionization (ESI) and subsequent collision-induced dissociation (CID) was studied with drug candidate BMS 564929 (I), as well as structurally related and isotope-labeled analogs using high resolution/high accuracy orbitrap mass spectrometry. Pos. ionization and CID yielded characteristic product ions resulting from the cleavage of the hydantoin structure providing information about the proline-derived nucleus as well as the substituted aryl residue at m/z 96 and 193, resp. Neg. ESI and CID (MS/MS) yielded product ions mainly representing losses of water and CO2, the latter of which is of particular significance as the hydantoin structure does not contain a carboxyl function. Employing MSn experiments with accurate mass determination on six model SARMs, dissociation pathways to characteristic product ions were proposed supporting the identification of these drugs, their metabolites or related compounds in future doping control assays.

Journal of Mass Spectrometry published new progress about Collision-induced dissociation. 125328-80-5 belongs to class amides-buliding-blocks, name is N-(4-Bromo-3-chloro-2-methylphenyl)acetamide, and the molecular formula is C9H9BrClNO, Computed Properties of 125328-80-5.

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

Kokkonda, Praveen published the artcileTotal Synthesis of (+)-epi-Condyfoline, Related Products of amides-buliding-blocks, the main research area is asym total synthesis epi condyfoline; Michael Mannich annulation sulfinyl metallodienamine epi condyfoline synthesis; cyclization tosyloxy sulfinamide epi condyfoline synthesis; spirocyclization thioacetal epi condyfoline synthesis.

Herein, we report the first asym. total synthesis of aspidospermatan indole alkaloid (+)-epi-condyfoline in 15 steps from com. available 2-methylindole-3-carboxaldehyde. Key steps include (1) our domino Michael/Mannich annulation method of N-sulfinyl metallodienamines to set three contiguous stereocenters, (2) LiHMDS-mediated cyclization of an ω-tosyloxy N-sulfinamide to prepare the signature indole-fused 2-azabicyclo[3.3.1]nonane framework, and (3) DMTSF-promoted spirocyclization of a dithioacetal intermediate to access the final pyrrolidine ring. Functional group manipulations delivered the targeted alkaloid (+)-epi-condyfoline (1) in 13 steps and 1.25% overall yield from N-sulfinylimine.

Organic Letters published new progress about Chiral auxiliary (sulfinamide). 343338-28-3 belongs to class amides-buliding-blocks, name is (S)-2-Methylpropane-2-sulfinamide, and the molecular formula is C4H11NOS, Related Products of amides-buliding-blocks.

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

Mkhonazi, Blessing D. published the artcilePalladium-Catalysed Reductive Aminocarbonylation of Aryl Bromides and Iodides with Nitroarenes, Application of 4-Methoxy-N-phenylbenzamide, the main research area is aryl amide preparation; nitroarene bromide aryl iodide palladium catalyzed reductive aminocarbonylation.

Herein, a palladium-catalyzed reductive aminocarbonylation of aryl bromides and iodides with nitroarenes to afford the resp. amides RC(O)NHR1 [R = Ph, 4-MeOC6H4, 3,5-diMeC6H3, etc.; R1 = Ph, 4-MeC6H4, 2-ClC6H4, etc.] was reported. The developed protocol employed Mo(CO)6 as a carbonyl source and a combination of Zn and TMSCl as co-reducing agents. For most substrates, the anticipated amide products were obtained in modest to high amide product yields.

SynOpen published new progress about Aminocarbonylation (reductive). 7465-88-5 belongs to class amides-buliding-blocks, name is 4-Methoxy-N-phenylbenzamide, and the molecular formula is C14H13NO2, Application of 4-Methoxy-N-phenylbenzamide.

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

Pendlebury, Martyn H. published the artcileStructural dependence of the inductive effect. VII. Effects of 1-substituents upon geminal proton-fluorine spin-spin coupling constants (2JFH), Application In Synthesis of 359-38-6, the main research area is NMR fluorine hydrogen coupling; fluorine hydrogen spin coupling; fluoroalkane NMR substituent effect; fluoroacetamide NMR substituent effect; substituent effect NMR coupling.

The effects of 1-substituents on 2JFH in mols. in which the nuclei were bonded to C and to Si were analyzed empirically. The nonadditivity of such effects was discussed. A simple expression enabling 2jHf to be calculated in terms of the Huggins electronegativities of the substituents was given.

Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry published new progress about Alkanes Role: PRP (Properties). 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, Application In Synthesis of 359-38-6.

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

Lin, Shengjie published the artcileModulation of Topological Structures and Adsorption Properties of Copper-Tricarboxylate Frameworks Enabled by the Effect of the Functional Group and Its Position, Application In Synthesis of 123-39-7, the main research area is copper tricarboxylate MOF preparation selective acetylene gas adsorption; crystal structure copper carboxyphenylisophthalate carboxypyridinylisophthalate metal organic framework.

To push forward the structural development and fully explore the potential utility, it is highly desired but challenging to regulate in a controllable manner the structures and properties of MOFs. The authors reported the structural and functional modulation of Cu(II)-tricarboxylate frameworks by employing a strategy of engineering the functionalities and their positions. Two pairs of unsym. biaryl tricarboxylate ligands modified with a Me group and a pyridinic-N atom at distinct positions were logically designed and synthesized, and their corresponding Cu(II)-based MOFs were solvothermally constructed. Diffraction analyses revealed that the variation of functionalities and their positions furnished three different types of topol. structures, which the authors ascribed to the steric effect exerted by the Me group and the chelating effect involving the pyridinic-N atom. Also, gas adsorption studies showed that three of them are potential candidates as solid separation media for acetylene (C2H2) purification, with the separation potential tailorable by altering functionalities and their locations. At 106.7 kPa and 298 K, the C2H2 uptake capacity varies from 64.1 to 132.4 cm3 (STP) g-1, while the adsorption selectivities of C2H2 over its coexisting components of CO2 and CH4 fall at 3.28-4.60 and 14.1-21.9, resp.

Inorganic Chemistry published new progress about Adsorption enthalpy, isosteric. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.

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