Author: tianli

Abdallah el hadj, A. published the artcileAI-PCSAFT approach: New high predictive method for estimating PC-SAFT pure component properties and phase equilibria parameters, Recommanded Product: 2-Hydroxy-2-phenylacetic acid, the publication is Fluid Phase Equilibria (2022), 113297, database is CAplus.

In this work, a new approach based on the association of Artificial intelligence method (AI) and PC-SAFT equation of state is applied to conceive a model for estimating the solubility of solid drugs in supercritical carbon dioxide. Neuro-equation of state approach (NES) is the new technique that takes benefit from the advantages of both ANN and PC-SAFT equation of state. The new method decomposes into three main stages, first the optimization of direct ANN for predicting solids-scCO₂ phase equilibrium (where 15 binary systems are used), then the ANN inverse is performed to be an alternative to group contribution methods (GCMs) for estimating the pure components and phys. properties (reduce the uncertainty committed in estimating these properties) and enhance the PCSAFT equation of state to estimate phase equilibrium parameters and finally, ANN-PCSAFT approach is used to estimate the solubility of 213 solid solutes in supercritical carbon dioxide. The performance strategy has been carried out using a linear regression anal. of the predicted vs. exptl. outputs, as an indication of the predictive ability of the developed method. The new approach is successfully applied to the phase equilibrium modeling for 213 binary systems with high accuracy (the comparison in terms of average absolute relative deviation (AARD %) showed a variation from 2 to 6%) and allowed to enhance the phase equilibrium modeling by reducing the number of optimized parameters and surpass the main drawbacks faced in this area mainly the non-availability of phys. properties and EOS pure component properties and the limitation of the equation of state.

Fluid Phase Equilibria published new progress about 90-64-2. 90-64-2 belongs to alcohols-buliding-blocks, auxiliary class Carboxylic acid,Benzene,Alcohol,Natural product, name is 2-Hydroxy-2-phenylacetic acid, and the molecular formula is C8H8O3, Recommanded Product: 2-Hydroxy-2-phenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Liu, Mingyu published the artcileNovel amorphous solid dispersion based on natural deep eutectic solvent for enhancing delivery of anti-tumor RA-XII by oral administration in rats, Recommanded Product: 2-Hydroxy-2-phenylacetic acid, the publication is European Journal of Pharmaceutical Sciences (2021), 105931, database is CAplus and MEDLINE.

At present, oral chemotherapy showing the advantages of non-invasiveness, convenience, and high patient compliance, is gradually replacing traditional i.v. chemotherapy to treat patients with cancer. RA-XII, a unique natural cyclopeptide, exhibits various biol. activities, such as anti-tumor, anti-angiogenic, and anti-metastatic activities. Designing an orally available formulation of RA-XII is of great importance in the development of clin. useful anticancer agents. However, RA-XII shows low oral bioavailability in rats due to its poor solubility and low permeability. To overcome these limitations, in this work, a natural deep eutectic solvent (NADES) was designed to efficiently deliver RA-XII by oral administration. A novel NADES composed of betaine and mandelic acid in the molar ratio of 1:1 (Bet-Man NADES) was successfully prepared based on a binary phase diagram of Bet and Man. Acute toxicity studies indicated that Bet-Man NADES was well tolerated with acceptable toxicity. In Bet-Man NADES solutions, the solubility of RA-XII was increased by up to 17.54-fold, and the diffusion and permeability of RA-XII carried out in a Franz cell was also significantly improved 10.35 times. In terms of biopharmaceutical classification this is translated into a change for RA-XII from class IV to class II systems. More importantly, Bet-Man NADES was transferred into the solid formulation by the inclusion of a polymer, and amorphous solid dispersions based on Bet-Man NADES (PVP K30/NADES/RA-XII, ASDs) were successfully prepared to improve uniformity, apparent solubility, dissolution, and cytotoxicity in vitro. Consequently, the oral bioavailability of RA-XII in NADES solutions and ASDs was enhanced by approx. 11.58 and 7.56 times compared with that of pure RA-XII in 0.5% CMC-Na. Thus, it can be seen that a natural deep eutectic solvent and its modified amorphous solid dispersions are appropriate novel strategies for improving dissolution rate and bioavailability of poor soluble natural products such as RA-XII.

European Journal of Pharmaceutical Sciences published new progress about 90-64-2. 90-64-2 belongs to alcohols-buliding-blocks, auxiliary class Carboxylic acid,Benzene,Alcohol,Natural product, name is 2-Hydroxy-2-phenylacetic acid, and the molecular formula is C8H8O3, Recommanded Product: 2-Hydroxy-2-phenylacetic acid.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Boyd, Mary K. published the artcileWater quenching behavior of excited 9-xanthylium cations in aqueous sulfuric acid solutions, SDS of cas: 596-38-3, the publication is Journal of the American Chemical Society (1991), 113(19), 7294-300, database is CAplus.

A series of 9-alkyl- and 9-aryl-substituted xanthylium cations (I; R = H, Me, Me₂CHr, cyclo-Pr, tert-Bu; II; R¹ = H, p-CF₃, p– and m-Me, p– and m-OMe) were generated from the corresponding 9-xanthenols in strongly acidic aqueous MeCH (2:1) solutions (39-78% H₂SO₄). Steady-state irradiation at 370 nm produced the excited cations, all of which were fluorescent in the 520-nm region. Fluorescence lifetimes varied considerably with acid concentration, from subnanosecond values at low acidity to 20-35 ns at high acidity. Stern-Volmer plots of Φ_F°/Φ_F vs. the free water concentration in these acid solutions gave linear plots in all cases, yielding k_q values in the 10⁶-10⁹ M^-1 s^-1 range, depending on substituents. For the 9-aryl systems, a plot of log k_q vs. a recently determined σ^hν scale was reasonably linear (r = 0.974) with a ρ value of -1.5, which is opposite in sign to that recently determined for H₂O quenching of the same cations in their ground states. Possible explanations for this surprising result are considered.

Journal of the American Chemical Society published new progress about 596-38-3. 596-38-3 belongs to alcohols-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Benzene,Alcohol, name is 9-Phenyl-9H-xanthen-9-ol, and the molecular formula is C19H14O2, SDS of cas: 596-38-3.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Zhang, Qiao published the artcileSynthesis and photoluminescence of organotin-dithiothreitol clusters, Recommanded Product: 2-Aminobutan-1-ol, the publication is Journal of Solid State Chemistry (2021), 122056, database is CAplus.

Three novel organotin oxysulfide hybrid clusters (BuSn)₄(DTT)₄M (M = Sn⁴⁺ (1), Ti⁴⁺ (2), Hf⁴⁺ (3); DTT = 1,4-dithiothreitol) were prepared by hydrothermal methods and their crystal structures were determined by single-crystal X-ray diffraction. These clusters are isostructural, pentanuclear complexes containing four peripheral butyltin fragments, and a central metal site of either tin, titanium or hafnium. Solid state variable temperature fluorescence spectra showed that the position and the intensity of key emission peaks of the three isomorphic compounds are significantly different. Compound 1 gave bimodal emission at 420 and 445 nm upon excitation at 360 nm, and its peak positions remained unchanged. Compounds 2 and 3 were excited by 365 and 460 nm radiation, resp., and their maximum emission peaks were red-shifted in different degrees with decreasing temperature All their peak intensity increased with decreasing temperature Solid-state UV/visible diffuse reflectance spectra displayed that these three isostructural compounds have wide optical band gaps of 3.72, 2.68, and 3.19 eV, resp.

Journal of Solid State Chemistry published new progress about 96-20-8. 96-20-8 belongs to alcohols-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Alcohol, name is 2-Aminobutan-1-ol, and the molecular formula is C26H41N5O7S, Recommanded Product: 2-Aminobutan-1-ol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Lu, Xiaojia published the artcileReductive Catalytic Depolymerization of Semi-industrial Wood-Based Lignin, SDS of cas: 111-29-5, the publication is Industrial & Engineering Chemistry Research (2021), 60(47), 16827-16838, database is CAplus and MEDLINE.

The current work studies the reductive catalytic depolymerization (RCD) of lignin from a novel semi-industrial process. The aim was to obtain aromatic mono-, di-, tri-, and tetramers for further valorization. The substrate and products were characterized by multiple anal. methods, including high pressure size-exclusion chromatog. (HPSEC), gas chromatog.-mass spectrometry, GC-flame ionization detector (FID), GC-FID/thermal conductivity detector (TCD), and NMR. The RCD was studied by exploring the influence of different parameters, such as lignin solubility, reaction time, hydrogen pressure, reaction temperature, pH, type and loading of the catalyst, as well as type and composition of the organic/aqueous solvent. The results show that an elevated temperature, a redox catalyst, and a hydrogen atm. are essential for the depolymerization and stability of the products, while the reaction medium also plays an important role. The highest obtained mono- to tetramers yield was 98% and mono- to dimers yield over 85% in the liquid phase products. The reaction mechanisms influenced the structure of the aliphatic chain in the monomers, but left the phenolic structure along with the methoxy groups largely unaltered. The current work contributes to the development and debottlenecking of the novel and sustainable overall process, which utilizes efficiently all the fractions of wood, in line with the principles of green engineering and chem.

Industrial & Engineering Chemistry Research published new progress about 111-29-5. 111-29-5 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ploymers, name is Pentane-1,5-diol, and the molecular formula is C5H12O2, SDS of cas: 111-29-5.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Caffrey, Andrew J. published the artcileCharacterization of Humulus lupulus glycosides with porous graphitic carbon and sequential high performance liquid chromatography quadrupole time-of-flight mass spectrometry and high performance liquid chromatography fractionation, Quality Control of 106-25-2, the publication is Journal of Chromatography A (2022), 463130, database is CAplus and MEDLINE.

Monoterpenes contribute to the characteristic aroma of several hop varieties and may occur as nonvolatile glycosides. Upon hydrolysis, the volatile terpenes are released from the glycoside precursors. Little is known, however, about the glycoside composition of hops. Seven pentose-hexose monoterpene alc. glycosides from dried Humulus lupulus L. cv. Citra cones were isolated using high performance liquid chromatog. separation and fractionation on a reverse phase phenyl-hexyl column. Further evaluation of each isolated fraction through HPLC qTOF MS with porous graphitic carbon (PGC) showed that the seven isolated monoterpenyl glycoside fractions could be further resolved into 20 isomers. Isolation on phenyl-hexyl followed by separation on PGC was needed to distinguish each isomer present. Addnl., the hop cones were screened for potential aroma glycosides. Using the PGC column combined with a database of over 900 potential glycosides, the identification of 21 addnl. monoterpene-polyol, norisoprenoid, volatile phenol, and aliphatic alc. glycosides is reported.

Journal of Chromatography A published new progress about 106-25-2. 106-25-2 belongs to alcohols-buliding-blocks, auxiliary class Natural product, name is cis-3,7-Dimethyl-2,6-Octadien-1-Ol, and the molecular formula is C10H18O, Quality Control of 106-25-2.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Leshina, M. N. published the artcileSpecific Features of N-Morpholinoethyl Methacrylate Synthesis, Application of 2-Morpholinoethanol, the publication is Russian Journal of Applied Chemistry (2018), 91(7), 1118-1122, database is CAplus.

Methods for synthesis of N-morpholinoethyl methacrylate were compared. It was shown that the monomer produced by acylation of N-morpholinoethanol with methacrylic acid anhydride or methacryloyl chloride spontaneously polymerizes in storage. The possible reasons for the spontaneous polymerization of N-morpholinoethyl methacrylate produced by the acylation method were considered. The conditions in which a stable-in-storage monomer can be obtained in 86-88% yield by the method of re-esterification of Me methacrylate with N-morpholinoethanol were determined

Russian Journal of Applied Chemistry published new progress about 622-40-2. 622-40-2 belongs to alcohols-buliding-blocks, auxiliary class Morpholine,Alcohol, name is 2-Morpholinoethanol, and the molecular formula is C6H13NO2, Application of 2-Morpholinoethanol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Dore, J. C. published the artcileInformation processing manipulation of developed formulas for structure-activity relation studies. Application to antiparasitic drugs, Computed Properties of 3818-50-6, the publication is Journal de Pharmacie de Belgique (1990), 45(6), 375-84, database is CAplus.

A method is described for structure-activity relationship studies using algorithms based on mol. connectivity matrixes of atoms, bonds, chem. functional groups, and mol. fragments. Common features of a group of different compounds with the same pharmacol. activity can be determined with this method. A network (Prim’s tree) relating chem. structures to activities can be designed from the data obtained. New compounds placed in the network can be tested for their expected activities. The method was applied to a group of 50 antiparasitic drugs.

Journal de Pharmacie de Belgique published new progress about 3818-50-6. 3818-50-6 belongs to alcohols-buliding-blocks, auxiliary class Anti-infection,Antiparasitic, name is N-Benzyl-N,N-dimethyl-2-phenoxyethanaminium 3-hydroxy-2-naphthoate, and the molecular formula is C28H29NO4, Computed Properties of 3818-50-6.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Dishman, Sarah N. published the artcileDivergent stereochemical outcomes in the insertion of donor/donor carbenes into the C-H bonds of stereogenic centers, Computed Properties of 86-48-6, the publication is Chemical Science (2022), 13(4), 1030-1036, database is CAplus and MEDLINE.

Herein, the insertion of donor/donor carbenes into stereogenic carbon centers allowing access to trisubstituted benzodihydrofurans in a single step was reported. This study illuminates, for the first time, the stereochem. impact on the carbene center and delineates the structural factors that enable control over both stereogenic centers. Sterically bulky, highly activated C-H insertion centers exhibit high substrate control yielding a single diastereomer and a single enantiomer of product regardless of the catalyst used. Less bulky, less activated C-H insertion centers exhibit catalyst control over the diastereomeric ratio (dr), where a single enantiomer of each diastereomer was observed with high selectivity. A combination of exptl. studies and DFT calculations was used to elucidate the origin of these results. First, hydride transfer from the stereogenic insertion site proceeds with high stereoselectivity to the carbene center, thus determining the absolute configuration of the product. Second, the short lived zwitterionic intermediate can diastereoselectively ring-close by a hitherto unreported SE2 mechanism that was either controlled by the substrate or the catalyst. These results demonstrate that donor/donor carbenes undergo uniquely stereoselective reactions that originate from a stepwise reaction mechanism, in contrast to the analogous concerted reactions of carbenes with one or more electron-withdrawing groups attached.

Chemical Science published new progress about 86-48-6. 86-48-6 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment,Natural product, name is 1-Hydroxy-2-naphthoic acid, and the molecular formula is C11H8O3, Computed Properties of 86-48-6.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Hansen, Hanne D. published the artcileSynthesis, radiolabeling and in vivo evaluation of [¹¹C](R)-1-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3-(2-pyrazinyloxy)-2-propanol, a potential PET radioligand for the 5-HT₇ receptor, Category: alcohols-buliding-blocks, the publication is European Journal of Medicinal Chemistry (2014), 152-163, database is CAplus and MEDLINE.

In the search for a novel serotonin 7 (5-HT₇) receptor PET radioligand we synthesized and evaluated a new series of biphenylpiperazine derivatives in vitro. Among the studied compounds, (R)-1-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]-3-(2-pyrazinyloxy)-2-propanol, showed the best combination of affinity, selectivity, and lipophilicity, and was thus chosen for carbon-11 labeling and evaluation in pigs. After i.v. injection, compound I entered the pig brain and displayed reversible tracer kinetics. Pretreatment with the 5-HT₇ receptor selective antagonist SB-269970 resulted in limited decrease in the binding of I, suggesting that this radioligand is not optimal for imaging the brain 5-HT₇ receptor in vivo but it may serve as a lead compound for the design of novel 5-HT₇ receptor PET radioligands.

European Journal of Medicinal Chemistry published new progress about 57044-25-4. 57044-25-4 belongs to alcohols-buliding-blocks, auxiliary class Epoxides,Chiral,Aliphatic hydrocarbon chain,Alcohol, name is (R)-Oxiran-2-ylmethanol, and the molecular formula is C3H6O2, Category: alcohols-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts