Month: December 2022

Dakhale, Vishal D. published the artcilePreparation and evaluations of diatrizoate sodium liquid oral formulation, Recommanded Product: Diatrizoic Acid, the main research area is diatrizoate sodium liquid oral drug delivery system formulation.

X-ray diagnostic agents (contrast media) are widely used as adjuncts to diagnostic visualization techniques as they help to illustrate the differences between tissues by introducing them to the area of interest to increase its d. and absorption of X-rays. Diatrizoic acid is radio opaque ionic contrast media utilized orally and parentrally for symptomatic purpose. The goal of this investigation is to develop a liquid oral contrast media and evaluate the physicochem. parameter were compared with the changes in accelerated stability testing for the documentation of these plan nearby with FTIR information. Quality of final solution was evaluated with the parameters: pH, iodine iodide test and drug content. Three batches were formulated of the solution All the batches were evaluated for physicochem. parameters, pH and drug content. The formulated batches under gone stability studies, no turbidity were observed for 60 days studies. All the batches assure the reproducibility and each parameter were complying with specifications.

European Journal of Biomedical and Pharmaceutical Sciences published new progress about Absorption. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Recommanded Product: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhang, Yanfei published the artcileAromatic bromination with hydrogen production on organic-inorganic hybrid perovskite-based photocatalysts under visible light irradiation, Quality Control of 151-10-0, the main research area is platinum tantalum oxide hydrogen photocatalyst light irradiation aromatic bromination.

Aromatic bromides are important chems. in nature and chem. industries. However, their traditional synthesis routes suffer from low at. economy and pollutant formation. Herein, we show that organic-inorganic hybrid perovskite methylammonium lead bromide (MAPbBr3) nanocrystals stabilized in aqueous HBr solution can achieve simultaneous aromatic bromination and hydrogen evolution using HBr as the bromine source under visible light irradiation By hybridizing MAPbBr3 with Pt/Ta2O5 and poly(3,4-ethylenedioxythiophene) polystyrene sulfonate as electron- and hole-transporting motifs, aromatic bromides were achieved from aromatic compounds with high yield (up to 99%) and selectivity (up to 99%) with the addition of N,N-dimethylformamide or its analogs. The mechanistic studies revealed that the bromination proceeds via an electrophilic attack pathway and that HOBr may be the key intermediate in the bromination reaction.

Chinese Journal of Catalysis published new progress about Absorption. 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Quality Control of 151-10-0.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Kumar, Jagdeep published the artcileOptical properties of 3-substituted indoles, Formula: C9H10O3, the main research area is phenyl ethenylindole preparation diastereoselective DFT optical property; formylindole phenyl acetic acid condensation.

The optical properties of various donor or acceptor p-Ph substituted ethenyl indoles I (R = H, OH, Cl, etc.; R1 = H, Et, acetyl, benzenesulfonyl) were studied in solvents of varying polarity using absorption, fluorescence and TDDFT methods. Ethenyl indole exhibits non-linear optical properties (NLO) in a substituent dependent manner. Compound with a strong electron-attracting substituent-, shows large NLO properties with charge transfer behavior, whereas ethenyls with moderate electron withdrawing or electron donating substituent exhibit lower NLO properties with non polar excited state. A highly dipolar excited state for p-nitro Ph substituted ethenyl indoles (μe: 18.2-27.1 debye; Δμ: 9.4-17.8 debye) is observed as compared to other ethenyls (μe: 6.6-9.5 debye; Δμ: 4.2-6.2 debye). From TDDFT study, it is shown that the HOMO-LUMO energy of ethenyl is increased with increasing the electron donating ability of the p-Ph substitution. The optical band gap of ethenyl I (R = R1 = H, II) without substitution, is decreased upon p-Ph substitution either with an electron withdrawing (Cl, NO2) or an electron donating (OCH3, OH, NH2) substituent. The compound with a strong electron accepting, p-nitrophenyl ethenyl indole I (R = NO2, R1 = H, III) shows 12 times better NLO response as compared to the reference ethenyl indole II (β: III: 115 x 10-30 esu-1 cm5, II: 9 x 10-30 esu-1 cm5). Ethenyls I (R = Cl, H, OMe, OH, NH2; R1 = H) bearing a weak or moderately electron withdrawing or electron accepting substituent, exhibit lower NLO response. The β of ethenyl is increased with increasing the order of electron withdrawing nature of Ph ring. Overall, a correlation of β with the optical band gap, ground state dipole moment, % of charge transfer in the ground and excited state is found.

RSC Advances published new progress about Absorption. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Pavlyuk, Nazar published the artcileMg-Ni-Ga System: Phase Diagram, Structural and Hydrogenation Properties of MgNi1.25Ga0.75, MgNiGa, and Mg2NiGa3, Recommanded Product: 2,3-Dimethoxybenzaldehyde, the main research area is magnesium nickel gallium phase diagram structural hydrogenation property.

The isothermal section at 473 K of the Mg-Ni-Ga system in the entire composition regime and structural characterizations of the observed ternary phases are reported. The MgNi1+xGa1-x (x = 0.25), MgNiGa, Mg2NiGa3, Mg9-xNi6Ga14-y (x = 0.32, y = 0.84), Mg3Ni2Ga, and MgNi2Ga5 structures were solved and refined from X-ray single crystal diffraction data. MgNi1+xGa1-x (x = 0.25, Fd-3 m, a = 7.0781(2) Å) and MgNiGa (P63/mmc, a = 5.0781(3) Å, c = 8.194(1) Å) crystallize in the Laves phase MgCu2 and MgZn2 structure types, resp. Mg2NiGa3 (Cmcm, a = 5.415(1) Å, b = 8.651(1) Å, c = 8.562(2) Å, Mg2MnGa3-type) represents the orthorhombic derivative of Laves phases. Mg9-xNi6Ga14-y (x = 0.32, y = 0.84, Fd-3 m, a = 19.8621(6) Å) is isostructural with Mg35Cu24Ga53. MgNi2Ga5 (Pnnm, a = 6.2704(1) Å b = 6.6902(1) Å c = 6.0794(1) Å) crystallizes in the MgCo2Ga5-type structure which is derived from tetragonal CoGa3-type. The crystal chem. of these structures is compared and discussed. The hydrogenation properties of the MgNi1+xGa1-x (x = 0.25), MgNiGa, and Mg2NiGa3 Laves phases were studied. MgNi1.25Ga0.75 absorbs up to 2.20 weight% H2, MgNiGa absorbs up to 1.78 weight% H2, and Mg2NiGa3 absorbs up to 1.66 weight% H2.

Journal of Phase Equilibria and Diffusion published new progress about Absorption. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, Recommanded Product: 2,3-Dimethoxybenzaldehyde.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Tumskiy, Roman S. published the artcileDocking and antibacterial activity of novel nontoxic 5-arylidenepyrimidine-triones as inhibitors of NDM-1 and MetAP-1, Related Products of isoquinoline, the main research area is docking antibacterial activity nontoxic arylidenepyrimidine trione inhibitor NDM MetAP; 5-arylidene barbituric acids; 5-arylidenepyrimidine-2,4,6(1H,3H,5H)-triones; ADMET; New Delhi metallo-β-lactamase-1; antibacterial activity; cytotoxicity; methionine aminopeptidase-1; molecular docking.

Antibiotic resistance, which occurs through the action of metallo-β-lactamases (NDM-1), is a serious problem in the treatment of infectious diseases. Therefore, the discovery of new NDM-1 inhibitors and promising antibacterial agents as inhibitors of alternative targets (MetAP-1) is important. In this study, a virtual library of 5-arylidene barbituric acids was created and mol. docking was performed for identification of novel possible inhibitors of NDM-1 and MetAP-1. Antibacterial activity (agar well-diffusion assay) and cytotoxicity (alamarBlue assay) of perspective compounds were evaluated. Pharmacokinetic profiles and mol. properties were predicted. We have identified possible novel inhibitors of NDM-1 and MetAP-1 with bacteriostatic activity, most of which are not cytotoxic and have potential excellent drug-likeness properties.

Future Medicinal Chemistry published new progress about Absorption. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Related Products of isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Sasanam, Sirinapa published the artcileProperties and volatile profile of process flavorings prepared from D-xylose with glycine, alanine or valine by direct extrusion method, COA of Formula: C13H16O, the main research area is xylose glycine alanine valine flavoring.

This study investigated the production of process flavorings by direct extrusion method using a model system consisted of 80(weight/weight) D-xylose and glycine, alanine, or valine at 20(weight/weight). The extruder′s barrel temperatures were controlled at 65, 80, and 50 °C. The aroma compounds in the obtained products were analyzed by gas chromatog.-mass-spectrometry (GC-MS). Some properties relevant for food application including solubility, water absorption index, and oil absorption capacity were also determined Characteristics and color profiles of the extruded flavorings were similar to the process flavorings obtained by conventional method (reflux method). Process flavorings using valine presented the highest L* value (lightness, 59.6), water absorption index, water solubility index, and oil absorption capacity at 3.26 and 1.76 g/g sample, and 2.72 g oil/g, resp. Use of glycine resulted in the highest frequency of just-about-right for the taste (60), while alanine gave the highest frequency for odor (53.3). The extruded flavorings exhibited sweet, sour, and meaty flavor with 13 and 12 volatile compounds from glycine and alanine. When valine, the higher mol. weight amino acid in the bitter group was used, 37 volatiles with more complex flavor profiles were found, among of which, the compound 5-methyl-2-phenylhex-2-enal, which exhibits a chocolate odor, was also present. Sweet and meaty process flavorings could be produced by direct extrusion using D-xylose and glycine, alanine, and valine, with low moisture content at only 5by weight The information obtained about their phys., taste and sensory properties, volatile profiles, are beneficial for further use in industrial applications.

Food Bioscience published new progress about Absorption. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, COA of Formula: C13H16O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Saglik, Begum Nurpelin published the artcileDesign, synthesis, and structure-activity relationships of thiazole analogs as anticholinesterase agents for Alzheimer’s disease, Recommanded Product: 2,3-Dimethoxybenzaldehyde, the main research area is thiazolylhydrazone preparation ADME mol docking anticholinesterase inhibitor Alzheimer disease; ADME parameters; Alzheimer’s disease; anticholinesterase enzyme activity; molecular docking; thiazole.

In this study, new thiazolylhydrazone derivatives I (R1 = H, OH, OMe; R2 = H, OH, OMe; R3 = H, OH, OMe; R4 = H, OMe; R2R3 = -OCH2O-) were designed and synthesized based on the cholinergic hypothesis. The ADME (absorption, distribution, metabolism, elimination) parameters of the synthesized compounds I were predicted by using QikProp 4.8 software. It was concluded that all compounds I presented satisfactory drug-like characteristics. Furthermore, their inhibitory activities against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) in vitro were also tested by modified the Ellman spectrophotometric method. According to the results, all compounds I showed a weak inhibitory effect on BChE. On the other hand, most of the compounds I [R1 = R3 = R4 = H, R2 = OH (II); R1 = R2 = R4 = H, R3 = OH (III); R2 = R3 = R4 = H, R1 = OMe; R1 = R3 = R4 = H, R2 = OMe (IV); R1 = R4 = H, R2 = R3 = OMe (V); R1 = R4 = H, R2 = OH, R3 = OMe (VI); R1 = OH, R2 = R3 = H, R4 = OMe] had a certain AChE inhibitory activity, and the IC50 values of them were calculated as 0.063 ± 0.003, 0.056 ± 0.002, 0.147 ± 0.006, 0.040 ± 0.001, 0.031 ± 0.001, 0.028 ± 0.001, and 0.138 ± 0.005μM, resp. Among these derivatives, compound VI was found to be the most active agent in the series with an IC50 value of 0.028 ± 0.001μM, which indicated an inhibition profile at a similar rate as the reference drug, donepezil. The potential binding modes of compounds II, III, IV, V, and VI with AChE were investigated and compared with each other by the mol. docking studies. The results showed that these compounds were strongly bound up with the AChE enzyme active site with the optimal conformations.

Molecules published new progress about Absorption. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, Recommanded Product: 2,3-Dimethoxybenzaldehyde.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Shi, Wei published the artcileComputational Screening of Physical Solvents for CO2 Pre-combustion Capture, Name: 1-Methylurea, the main research area is computational screening solvent carbon dioxide absorption precombustion.

A computational scheme was used to screen phys. solvents for CO2 pre-combustion capture by integrating the com. NIST database, an inhouse computational database, chem-informatics, and mol. modeling. A com. available screened hydrophobic solvent, di-Et sebacate, was identified from the screening with favorable phys. properties and promising absorption performance. The promising performance to use di-Et sebacate in CO2 pre-combustion capture has also been confirmed from experiments Water loading in di-Et sebacate is very low, and therefore, water is kept with H2 in the gas stream. The favorable CO2 interaction with di-Et sebacate and the intermediate solvent free volume fraction leads to both high CO2 solubility and high CO2/H2 solubility selectivity in di-Et sebacate. An inhouse NETL computational database was built to characterize CO2, H2, N2, and H2O interactions with 202 different chem. functional groups. It was found that 13% of the functional groups belong to the strong interaction category with the CO2 interaction energy between -15 and -21 kJ/mol; 62% of the functional groups interact intermediately with CO2 (-8 to -15 kJ/mol). The remaining 25% of functional groups interact weakly with CO2 (below -8 kJ/mol). In addition, calculations show that CO2 interactions with the functional groups are stronger than N2 and H2 interactions but are weaker than H2O interactions. The CO2 and H2O interactions with the same functional groups exhibit a very strong linear pos. correlation coefficient of 0.92. The relationship between CO2 and H2 gas solubilities and solvent fractional free volume (FFV) has been systematically studied for seven solvents at 298.2 K. A skewed bell-shaped relation was obtained between CO2 solubility and solvent FFV. When an organic compound has a d. approx. 10% lower than its d. at 298.2 K and 1 bar, it exhibits the highest CO2 loading at that specific solvent d. and FFV. Note that the solvent densities were varied using simulations, which are difficult to be obtained from the experiment In contrast, H2 solubility results exhibit an almost perfect pos. linear correlation with the solvent FFV. The theor. maximum and min. phys. CO2 solubilities in any organic compound at 298.2 K were estimated to be 11 and 0.4 mol/MPa L, resp. An examination of 182 exptl. CO2 phys. solubility data and 29 simulated CO2 phys. solubilities shows that all the CO2 phys. solubility data are within the maximum and min. with only a few exceptions. Finally, simulations suggest that in order to develop phys. solvents with both high CO2 solubility and high CO2/H2 solubility selectivity, the solvents should contain functional groups which are available to interact strongly with CO2 while minimizing FFV.

Journal of Physical Chemistry B published new progress about Absorbents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Name: 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yang, Xiaoqing published the artcileDeep eutectic solvents consisting of EmimCl and amides: Highly efficient SO2 absorption and conversion, Name: 1-Methylurea, the main research area is emimcl amide deep eutectic solvent sulfur dioxide absorption conversion; deep eutectic solvent sulfur dioxide absorption phase transfer complex.

There has been a surge in interest and research in the arena of utilizing deep eutectic solvents (DESs) as green solvents for removal of SO2 in recent years. In this work, an effective strategy for SO2 reversible capture and fixation by four amides based DESs was demonstrated. These DESs are composed of 1-ethyl-3-methylimidazolium chloride (EmimCl) and dimethylurea (DMU), N-methylurea (MU), thioacetamide (SAA), or caprolactam (CLAA) in a 2:1 M ratio, which achieve both high gravimetric and molar absorption capacity of SO2 at 20°C and 1.0 bar (up to 1.26 g per g of DES, or 8.00 mol per mol of DES). Results of the NMR and FTIR spectra reveal that there are phys. interactions between SO2 and DESs. Furthermore, absorbed SO2 can be desorbed and no significant drop in SO2 absorption was observed after five successive absorption-desorption cycles. Particularly, the absorbed SO2 was quickly converted in situ into the charge-transfer complex of bis(sulfur dioxide)-1,4-diazabicyclo[2.2.2]octane adduct (DABCO·2SO2) as a high value-added chem. The SO2-lean phase was directly reused for SO2 capture, thus greatly reducing energy requirements and providing a promising method SO2 resource utilization.

Separation and Purification Technology published new progress about Absorbents. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Name: 1-Methylurea.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Lu, Chunlei published the artcileScalable direct N-methylation of drug-like amines using 12CO2/13CO2 by simple inorganic base catalysis, Safety of 4-Methoxy-N-methylaniline, the main research area is methyl amine preparation; amine carbon dioxide methylation tripotassium phosphate catalyst.

A general protocol for scalable direct N-methylation of wide-scope drug-like amines such as duloxetine, sertraline, tetrahydropapaverine, rasagiline, etc. using CO2 and polymethylhydrosiloxane-a nontoxic, aerobically-stable hydrosilane considered as an industrial waste-via simple inorganic base catalysis has been developed. A rare application of the Sabatier principle in organic chem. led to the discovery of cheap, nontoxic K3PO4 as an efficient catalyst. Preparations of a wide-scope drug-like amines with carbon-isotope label, e.g., I were also successfully achieved, enabling direct use of CO2 in studies of drug absorption, distribution, metabolism and excretion.

Science Bulletin published new progress about Methylation. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, Safety of 4-Methoxy-N-methylaniline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem