Month: December 2022

Drew, Kurt L. M. published the artcileSize estimation of chemical space: how big is it?, Product Details of C25H47NO8, the publication is Journal of Pharmacy and Pharmacology (2012), 64(4), 490-495, database is CAplus and MEDLINE.

To estimate the size of organic chem. space and its sub-regions, i.e. drug-like chem. space and known drug space (KDS), anal. of the growth of organic compounds as a function of their carbon atoms based on a power function (f(x) = A × B, C = x) and an exponential function (f(x) = AeBx) was carried out. Also, the statistical distribution of KDS and drug-like chem. space (drugs with good oral-bioavailability) based on their carbon atom count was used to deduce their size. Key findings The power function (f(x) = A × B, C = x) gives a superior fit to the growth of organic compounds leading to an estimate of 3.4 × 109 populating chem. space. KDS is predicted to be 2.0 × 106 mols. and drug-like chem. space is calculated to be 1.1 × 106 compounds The results showed that the values here are much smaller than previously reported. However, the numbers are large but not astronomical. A clear rationale on how we reach these numbers is given, which hopefully will lead to more refined predictions.

Journal of Pharmacy and Pharmacology published new progress about 58551-69-2. 58551-69-2 belongs to alcohols-buliding-blocks, auxiliary class Chiral,Alkenyl,Amine,Aliphatic cyclic hydrocarbon,Ester,Alcohol,Inhibitor,, name is 2-Amino-2-(hydroxymethyl)propane-1,3-diol (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((S,E)-3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl)hept-5-enoic acid, and the molecular formula is C25H47NO8, Product Details of C25H47NO8.

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

Heeney, Martin published the artcileOrganic field effect transistors fabricated from polymerizable liquid crystals, Safety of 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene, the publication is Polymer Preprints (American Chemical Society, Division of Polymer Chemistry) (2003), 44(2), 340-341, database is CAplus.

The synthesis and phase behavior of reactive mesogens based on phenylnaphthalene and quaterthiophenes are described. End groups compatible with free-radical polymerization were compared. The phase behavior was studied with DSC.

Polymer Preprints (American Chemical Society, Division of Polymer Chemistry) published new progress about 239075-02-6. 239075-02-6 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Boronic acid and ester,Boronate Esters, name is 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene, and the molecular formula is C20H28B2O4S2, Safety of 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene.

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

Zhang, Feng published the artcileEffect of new type low-temperature early strength accelerator on the strength and durability of concrete, Recommanded Product: Triisopropanolamine, the publication is Hunningtu (2021), 98-102, 111, database is CAplus.

A new type of low-temperature early-strength accelerator, without alkali, chlorine and sulfate ions, was prepared with calcium bromide, lithium bromide and triisopropanolamine, and its effects on the workability, strength and durability of concrete at 5°C were studied. The results show that, the low-temperature early strength accelerator had little influence on the workability of concrete, but it hada significant low-temperature early-strength performance and a good adaptability to different fly ash contents (such as 10%, 20%, 30%). The 1 d, 3 d and 7 d compressive strength ratios of the C50 concrete mixed with early strength accelerators cured at 5°C, reached 157%, 132% and 123% resp., and the retention rates from 28 d to 120 d all exceeded 110%. The strength of concrete at each age was already close to that of the contrast sample cured at 20°C. The incorporation of low-temperature early strength accelerators would increase the dry shrinkage of concrete slightly, and the elec. flux of concrete before 56 d would increase by 6% to 14%. However, the elec. flux of concrete after 90 d could be reduced and the frost resistance of concrete could be improved. The method of compounding 2% expansion agent and 3% silica fume in the early strength accelerator could reduce the dry shrinkage of concrete by 23% compared with that of the contrast sample at 120 d, and the elec. flux at 56 d was less than 1000 C. By the way, this method did not lose the strength of concrete.

Hunningtu published new progress about 122-20-3. 122-20-3 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment, name is Triisopropanolamine, and the molecular formula is C6H13I, Recommanded Product: Triisopropanolamine.

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

Zhang, Feng published the artcileEffect of triisopropanolamine on compressive strength and early hydration of cement at low temperature, Related Products of alcohols-buliding-blocks, the publication is Journal of Wuhan University of Technology, Materials Science Edition (2020), 35(3), 611-619, database is CAplus.

Triisopropanolamine (TIPA) was used as an early strength component to study its effects on mortar strength, cement paste setting time and early hydration characteristic of cement. And the early strength mechanism of TIPA at low temperature of 5°C was also discussed. The results showed that, at 5°C, the incorporation of TIPA promoted the condensation of cement paste, shortened the initial and final setting time, and accelerated the strength development of specimens at all ages, among which the strength after 3 d increased significantly. The 1, 3, 7, and 28 d compressive strength ratios of the mortars mixed with 1% TIPA could reach 196%, 179%, 160% and 110% resp., and the mortar strength after 3 d exceeded that of the contrast sample cured at 20°C. Under low temperature condition, TIPA could promote the hydration reaction of cement, shorten the induction period and advance the acceleration period. Furthermore, the maximum heat release rate and cumulative heat release quantity would be all increased, and the cumulative heat release of the cement mixed with TIPA hydrated for 12 h and 7 d increased 73% and 38% resp. TIPA could shorten the nucleation and crystal growth (NG) stage and increase its hydration degree significantly, so it promoted cement hydration reaction. Addnl., the hydration reaction rates in phase boundary reaction (I) phase and diffusion reaction (D) phase were increased, and the duration of I process was prolonged, thereby the development of specimen strength would be accelerated. TIPA did not obviously change the types of hydration products, but increased the content of Ca(OH)2 in the samples and the degree of cement hydration. After hydration to 7 d, large amounts of hydration products, whose surface was smooth, were formed and bonded into sheets, and the structural d. of samples improved significantly.

Journal of Wuhan University of Technology, Materials Science Edition published new progress about 122-20-3. 122-20-3 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment, name is Triisopropanolamine, and the molecular formula is C12H25Br, Related Products of alcohols-buliding-blocks.

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

Zhang, Feng published the artcileEarly hydration and microstructure of cement pastes mixed with low-temperature early strength accelerator at 5°C, Product Details of C9H21NO3, the publication is Guisuanyan Xuebao (2020), 48(2), 211-221, database is CAplus.

A low-temperature early-strength accelerator was designed with three components, such as calcium bromide (CaBr₂), lithium bromide (LiBr) and triisopropanolamine (TIPA). Effect of early-strength accelerator on the strength, setting time and fluidity of cement paste at a low temperature was investigated, and its mechanism of action was discussed based on the perspectives of hydration heat and product microstructure. The results show that the incorporation of low-temperature early-strength accelerator shortens the initial and final setting time of cement pastes, and accelerates the strength development of specimens at a low temperature (i.e., 5°C). The 1-d, 3-d, 7-d and 28-d compressive strength of cement pastes mixed with the low-temperature early-strength accelerator can be increased by 291%, 78%, 62% and 40%, resp., and the strength at each age after 3 d already exceeds that of the contrast sample cured at 20°C. At a low temperature, the early-strength accelerator can shorten the hydration induction period of cement hydration and advance the acceleration period. Furthermore, the maximum heat release rate can be increased by 78%, compared to the contrast sample. The cumulative heat release is increased by 227% and 52% at 12 h and 7 d, resp. The early-strength accelerator can also promote the hydration reaction at the initial stage of cement hydration, increase the content of Ca(OH)₂ in the sample and increase the hydration degree. Large amounts of Ca(OH)₂ are formed in the products at the age of only 12 h, and some products, such as bromine-containing C-S-H gels and hydrated calcium bromoaluminate (Ca₄Al₂O₆Br₂·10H₂O), are also generated. Large amounts of hydration products are accumulated, refining the pore diameter of the specimens at the initial stage of hydration (before 7 d) and decreasing the number of macropores. The total porosity of the cement pastes at 1 and 7 d is decreased by 16% and 31%, resp., thus leading to the denser microstructure.

Guisuanyan Xuebao published new progress about 122-20-3. 122-20-3 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment, name is Triisopropanolamine, and the molecular formula is C8H17Br, Product Details of C9H21NO3.

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

De Smet, Gilles published the artcileSelective Nickel-Catalyzed Hydrodeacetoxylation of Aryl Acetates, Application In Synthesis of 645-56-7, the publication is Angewandte Chemie, International Edition, database is CAplus and MEDLINE.

Ni-catalyzed hydrodeacetoxylation of aryl acetates (Ar-OAc) with HBpin in a green carbonate solvent selectively delivered the corresponding deoxygenated arenes (ArH). The method was also applicable to highly challenging guaiacyl and syringyl acetates, leaving -OMe groups intact without arene reduction Renewable 4-propylguaiacol obtained from pine could also be transformed without significant loss in yield vs. oil derived feedstock. The observed chemoselectivity for Ar-OAc vs. ArO-Ac bond cleavage was rationalized based on mechanistic experiments and DFT calculations ArOH side-product formation was attributed to direct competitive Ni-catalyzed reduction of the C=O bond. Hydrodeacyloxylation of a set of aryl alkanoates featured interesting chemoselectivity with a dramatic influence of the length and structure of the alkyl chain on catalysis.

Angewandte Chemie, International Edition published new progress about 645-56-7. 645-56-7 belongs to alcohols-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 4-Propylphenol, and the molecular formula is C9H12O, Application In Synthesis of 645-56-7.

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

Luo, Huan published the artcileβ-Cyclodextrin covalent organic framework modified-cellulose acetate membranes for enantioseparation of chiral drugs, Application In Synthesis of 90-64-2, the publication is Separation and Purification Technology (2022), 120336, database is CAplus.

Membrane-based chiral separation has attracted widespread research attention. However, traditional chiral membranes remain an unbridgeable trade-off between permeability and selectivity. Chiral covalent organic frameworks (CCOFs) with inherently high porosity and intrinsic chirality are highly promising solutions Herein we report novel CCOF membranes for enantioseparation of chiral drugs. A β-cyclodextrin covalent organic framework (β-CD COF) was used as the chiral selector to fabricate two types of β-CD COF membranes by phys. and chem. modifying cellulose acetate substrates, including a β-CD COF mixed matrix membrane (β-CD COF MMM) and a β-CD COF thin film nanocomposite membrane (β-CD COF TFN). In particular, the β-CD COF TFN was the first reported interfacial polymerized COF membrane for enantioseparation and performed more preferentially than β-CD COF MMM. The optimal enantioselectivities of D, L-tryptophan (e.e% = 100%), (RS)-mandelic acid (e.e% = 58.1%), D, L-phenylalanine (e.e% = 36.3%), and (RS)-propranolol (e.e% = 18.0%) and comparable solute flux (Flux = 1.9-5.4 nmol·cm^-2·h^-1) were achieved using β-CD COF TFN. Benefiting from the remarkable chem. stability of β-CD COF, such membranes also had excellent thermal stability, acid resistance, and long-term storage stability. Moreover, the chiral recognition mechanism was investigated using mol. docking simulations. Fabricated membranes with high enantioseparation performance and stability provide a new perspective on establishing chiral membranes and show potential for industrial application.

Separation and Purification Technology 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, Application In Synthesis of 90-64-2.

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

Du, Jin published the artcileCombinational expression of sorbose/sorbosone dehydrogenases and cofactor pyrroloquinoline quinone increases 2-keto-L-gulonic acid production in Ketogulonigenium vulgare-Bacillus cereus consortium, HPLC of Formula: 526-98-7, the publication is Metabolic Engineering (2013), 50-56, database is CAplus and MEDLINE.

The expression levels of sorbose/sorbosone dehydrogenase genes (sdh and sndh) and the synthesis genes (pqqABCDEN) of the adjoint cofactor pyrroloquinoline quinone (PQQ) were genetically manipulated in Ketogulonigenium vulgare to increase the production of 2-keto-L-gulonic acid (2-KLG), the precursor of vitamin C, in the consortium of K. vulgare and Bacillus cereus. We found that overexpression of sdh-sndh alone in K. vulgare could not significantly enhance the production of 2-KLG, revealing the cofactor PQQ was required for the biosynthesis of 2-KLG. Various expression levels of PQQ were achieved by differential expression of pqqA, pqqABCDE and pqqABCDEN, resp. The combinatorial expression of sdh/sndh and pqqABCDEN in K. vulgare enabled a 20% increase in the production of 2-KLG (79.1±0.6 g l^-1) than that of the parental K. vulgare (65.9±0.4 g l^-1) in shaking flasks. Our results demonstrated the balanced co-expression of both the key enzymes and the related cofactors was an efficient strategy to increase chems.’ biosynthesis.

Metabolic Engineering published new progress about 526-98-7. 526-98-7 belongs to alcohols-buliding-blocks, auxiliary class Sugar Units,Other Sugar Units, name is (3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid, and the molecular formula is C6H10O7, HPLC of Formula: 526-98-7.

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

Kurd, Nematullah published the artcileHollow polymer nanospheres (HPSs) as the adsorbent in microextraction by packed sorbent (MEPS) for determining BTEXs chief metabolites in urine samples, Product Details of C8H8O3, the publication is Journal of the Iranian Chemical Society, database is CAplus.

Hollow polymer nanospheres (HPSs) were prepared based on the feeble acid-base interaction-induced assembly in hydrothermal conditions. It was first used as a sorbent in microextraction by packed sorbent method for the separation of the major biomarkers of BTEXs in urine samples. Fourier-transform IR spectroscopy, X-ray diffraction, scanning, and transmission electron microscopy were employed to assess the morphol. and dimensional structures of the products. All parameters affecting the adsorption of the analytes by the sorbent, including sorbent amount, sample volume, washing, and elution solutions, extraction cycles, pH, and temperature of the sample solution, were investigated. Good linear ranges (e.g., 5-1000 μg/mL for MA, r² > 0.98) and good limits of detection (e.g., 0.01 μg/mL for tt-MA) were obtained as well. The values of inter- and intra-day relative standard deviations were in the range of 2.09-3.41 and 5.74-7.12%, resp. The HPS-MEPS technique coupled with HPLC-UV detection was successfully applied to determine tt-MA, HA, MA, and m-MHA in the urine with the extraction recoveries of 104.9, 105.5, 102.6, and 81.8%, resp. Based on the results, HPS as a durable and reusable adsorbent (more than 100 times) with MEPS was excellent for the facile and rapid determination of HA, MA, and tt-MA from urine samples in the shortest time and without using complicated processes. It can also be suggested as an alternative method for earlier procedures in the biomonitoring of BTEX compounds

Journal of the Iranian Chemical Society 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, Product Details of C8H8O3.

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

Kurd, Nematullah published the artcileApplication of Fe₃O₄@TbBd nanobeads in microextraction by packed sorbent (MEPS) for determination of BTEXs biomarkers by HPLC-UV in urine samples, Recommanded Product: 2-Hydroxy-2-phenylacetic acid, the publication is Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences (2022), 123197, database is CAplus and MEDLINE.

A relatively new adsorbent based on covalent organic frameworks (COFs) was employed for the first time to extract and determine Trans, trans-muconic acid (tt-MA), Mandelic acid (MA), Hippuric acid (HA), and 3-Methylhippuric acid (m-MHA) in urine. For this purpose, microextraction was performed using the packed sorbent (MEPS) method. Following the extraction process, the prepared samples were specified via the high-performance liquid chromatog.-UV detector system. The precipitation polymerization was applied to synthesize the Fe3O4@TbBd nanobeads, and the morphol. and dimensional structures of the products were specified with FE-SEM images. Some key variables affecting the extraction efficiency (i.e., sample volume, elution volume, condition and washing solvents, type and volume of elution solvent, extraction cycles, temperature, and pH of the sample solution) were investigated. In ideal conditions, the limit of detection (LOD) was obtained from 0.02 μg/mL for tt-MA to 0.5 μg/mL for MA. Calibration curves (at five-point) were plotted in the range 0.05-5 μg/mL for tt-MA to 1-300 μg/mL for MA (R2 > 0.98). Moreover, intra- and inter-day precision values were 3.1-5.5 and 4.6-9.8%, resp. The developed method was successfully employed to determine four analytes in three concentrations (low, medium, and high QCs). The results showed a satisfactory recovery (70-87%). COF-MEPS technique is a rapid, easy, user-friendly, and environment-friendly method for separating the min. values of all BTEXs chief biomarkers from urine samples without using complicated processes and only with one adsorbent. Also, it can be a good alternative for biomonitoring the workers exposed to BTEX compounds in occupational and environmental access.

Journal of Chromatography B: Analytical Technologies in the Biomedical and Life 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