Month: November 2022

Dodds, Amy C. published the artcileRegioselective C-H Thioarylation of Electron-Rich Arenes by Iron(III) Triflimide Catalysis, Name: 1,3-Dimethoxybenzene, the main research area is unsym biaryl sulfide preparation regioselective thioarylation arene arylthiosuccinimide.

A mild and regioselective method for the preparation of unsym. biaryl sulfides using iron(III) catalysis is described. Activation of N-(arylthio)succinimides using the powerful Lewis acid iron(III) triflimide allowed the efficient thiolation of a range of arenes, including anisoles, phenols, acetanilides, and N-heterocycles. The method was applicable for the late-stage thiolation of tyrosine and tryptophan derivatives and was used as the key step for the synthesis of pharmaceutically relevant biaryl sulfur-containing compounds such as the antibiotic dapsone and the antidepressant vortioxetine. Kinetic studies revealed that while N-(arylthio)succinimides bearing electron-deficient arenes underwent thioarylation catalyzed entirely by iron(III) triflimide, N-(arylthio)succinimides with electron-rich arenes displayed an autocatalytic mechanism promoted by the Lewis basic product.

Journal of Organic Chemistry published new progress about Aromatic hydrocarbons Role: RCT (Reactant), RACT (Reactant or Reagent) (electron-rich). 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Name: 1,3-Dimethoxybenzene.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Mao, Shihong published the artcileIdentification of key aromatic compounds in Congou black tea by partial least-square regression with variable importance of projection scores and gas chromatography-mass spectrometry/gas chromatography-olfactometry, Application of 5-Methyl-2-phenylhex-2-enal, the main research area is Camellia aromatic compound PLSR gas chromatog olfactometry; Congou black tea; GC-MS; GC-olfactometry; PLSR-VIP method; aroma-active compounds.

BACKGROUND : Gas chromatog.-olfactometry (GC-O) is the most frequently used method to estimate the sensory contribution of single odorant, but disregards the interactions between volatiles. In order to select the key volatiles responsible for the aroma attributes of Congou black tea (Camellia sinensis), instrumental, sensory and multivariate statistical approaches were applied. RESULTS : Using sensory anal., nine panellists developed eight descriptors: floral, sweet, fruity, green, roasted, oil, spicy, and off-odor. Linalool, (E)-furan linalool oxide, (Z)-pyran linalool oxide, Me salicylate, β-myrcene, and phenylethyl alc., which were identified from the most representative samples by the GC-O procedure, were the essential aroma-active compounds in the formation of basic Congou black tea aroma. In addition, 136 volatiles were identified by gas chromatog.-mass spectrometry (GC-MS), among which 55 compounds were determined as the key factors for six sensory attributes by partial least-square regression (PLSR) with variable importance of projection scores. CONCLUSION : Our results demonstrated that headspace solid-phase microextraction/GC-MS/GC-O was a fast approach for isolation and quantification aroma-active compounds The PLSR method was also considered to be a useful tool in selecting important variables for sensory attributes. These two strategies, which allowed us to comprehensively evaluate the sensorial contribution of a single volatile from different perspectives, can be applied to related products for comprehensive quality control. © 2018 Society of Chem. Industry.

Journal of the Science of Food and Agriculture published new progress about Aromatic compounds Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Application of 5-Methyl-2-phenylhex-2-enal.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Salam, Rayhanus published the artcileIncreasing membrane permeability of carboxylic acid-containing drugs using synthetic transmembrane anion transporters, Product Details of C11H9I3N2O4, the main research area is carboxylic acid drug membrane permeability transmembrane anion transporter.

In this manuscript, we show that small-mol.-based anion transporters can significantly increase the permeability of carboxylic acid containing drugs across lipid bilayers of model vesicles. Due to the drug-like characteristics of the transporters, this finding could not only have implications for drug delivery, but also hints towards potential drug-drug and drug-food interactions.

Chemical Communications (Cambridge, United Kingdom) published new progress about Anion transporters Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Product Details of C11H9I3N2O4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Singh, Randolph R. published the artcileBinding of iodinated contrast media (ICM) and their transformation products with hormone receptors: Are ICM the new EDCs?, Quality Control of 117-96-4, the main research area is iodinated contrast media biotransformation hormone receptor endocrine disruptor; Bioaccumulation; Endocrine disrupting compounds; In silico approach; Iodinated contrast media; Nuclear receptor.

Iodinated contrast media (ICM) have been detected at high concentrations (as high as about 3 μg/L) in surface water systems, and recently in fish brains and gonad. The mismatch between the polarity of ICM and the high lipid content of brain raises questions on whether their bioaccumulation is receptor-mediated. Furthermore, the structural similarity of ICM to the natural thyroid hormones thyroxine and triiodothyronine suggest potential binding of ICM to nuclear receptors in the endocrine system. Therefore, an in silico approach based on Surflex-Dock module of SYBYL was used to investigate the mol. docking of selected ICM (diatrizoic acid, iohexol, iopamidol, and iopromide). These ICM showed interaction with nuclear receptors that play key roles in endocrine regulation, including the androgen and estrogen receptors. Furthermore, the results indicate peroxisome proliferator-activated receptor gamma as one of the viable targets in the endocrine disrupting potential of ICM with higher Cscores for the ICM and iopromide transformation products than the reference ligand for the receptor. The data obtained from in silico calculations showed stronger binding of iohexol to the transthyretin-binding pocket compared to the natural hormones, thyroxine and triiodothyronine, suggesting the potential of ICM to act as endocrine disrupting chems. in the environment.

Science of the Total Environment published new progress about Androgen receptors Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Quality Control of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Manning-Geist, Beryl L. published the artcilePhase II study of enzalutamide in androgen receptor positive, recurrent, high- and low-grade serous ovarian cancer, Application In Synthesis of 151-10-0, the main research area is enzalutamide anticancer agent androgen receptor ovarian cancer; Androgen receptor expression; Enzalutamide; Ovarian cancer; Recurrent ovarian cancer; Serous ovarian cancer.

We sought to determine the safety and efficacy of the oral androgen receptor antagonist enzalutamide in patients with previously treated, recurrent, AR-pos. (AR+) ovarian cancer. This was a single-institution phase II study of patients with AR+ ovarian cancer with measurable disease with 1-3 prior lines of chemotherapy; patients were screened for enrollment from 11/2013-7/2018. Following consent, archival tissue was evaluated for AR+. Enrolled patients received daily enzalutamide 160 mg until progression of disease or treatment discontinuation. Adverse events were graded by CTCAE v4.0. Co-primary endpoints were 6-mo progression-free survival (PFS6) and overall response rate (ORR) by RECIST 1.1 criteria. During the study period, 160 patients were screened and 59 (45 high-grade serous [HGS] and 14 low-grade serous [LGS]) consented to treatment on study. There was 1 confirmed and 1 unconfirmed partial response. The ORR was 1.7% (90% CI: 0.2-100%). The overall PFS6 rate (as binary) was 22% (90% CI: 15.1-100%). The 6-mo PFS rate (as time to event) was 19.8% for HGS patients (90% CI: 12.7-100%) and 38.5% (90% CI: 21.7%-100%) for LGS patients. Grade 3 toxicities occurred in 6 patients (one toxicity (Grade 3 rash) was considered a dose-limiting toxicity). One patient died of cardiac arrest after 42 days on treatment of a cardiac arrest not attributed to study drug. The study met its primary endpoint, with a PFS6 rate of 22% (n = 13); however, the overall response rate was low. Enzalutamide was well tolerated and may be a potential treatment option in select patients.

Gynecologic Oncology published new progress about Androgen receptors Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Application In Synthesis of 151-10-0.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Hennebel, Tom published the artcileRemoval of diatrizoate with catalytically active membranes incorporating microbially produced palladium nanoparticles, Application In Synthesis of 117-96-4, the main research area is diatrizoate biogenic palladium nanoparticle PVDF polysulfone dehalogenation wastewater treatment.

There is an increasing concern about the fate of iodinated contrast media (ICM) in the environment. Limited removal efficiencies of currently applied techniques such as advanced oxidation processes require more performant strategies. The aim of this study was to establish an innovative degradation process for diatrizoate, a highly recalcitrant ICM, by using biogenic Pd nanoparticles as free suspension or immobilized in polyvinylidene fluoride (PVDF) and polysulfone (PSf) membranes. As measured by HPLC-UV, the removal of 20 mg L-1 diatrizoate by a 10 mg L-1 Pd suspension was completed after 4 h at a pH of 10. LC-MS anal. provided evidence for the sequential hydrodeiodination of diatrizoate. Pd did not lose its activity after incorporation in the PVDF and PSf matrix and the highest activity (k cat = 30.0 ± 0.4 h-1 L g-1 Pd) was obtained with a casting solution of 10% PSf and 500 mg L-1 Pd. Subsequently, water containing 20 mg L-1 diatrizoate was treated in a membrane contactor, in which the water was supplied at one side of the membrane while hydrogen was provided at the other side. In a fed batch configuration, a removal efficiency of 77% after a time period of 48 h was obtained. This work showed that membrane contactors with encapsulated biogenic nanoparticles can be instrumental for treatment of water contaminated with diatrizoate.

Water Research published new progress about pH. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Application In Synthesis of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Scoville, David K. published the artcilePolybrominated Diphenyl Ethers and Gut Microbiome Modulate Metabolic Syndrome-Related Aqueous Metabolites in Mice, Application In Synthesis of 104-01-8, the main research area is gut microbiome polybrominated diphenyl ether metabolic syndrome aqueous metabolite.

Polybrominated di-Ph ethers (PBDEs) are persistent environmental toxicants associated with increased risk for metabolic syndrome. Intermediary metabolism is influenced by the intestinal microbiome. To test the hypothesis that PBDEs reduce host-beneficial intermediary metabolites in an intestinal microbiome-dependent manner, nine-week old male conventional (CV) and germ-free (GF) C57BL/6 mice orally gavaged once daily with vehicle, BDE-47, or BDE-99 (100μmol/kg) for four-days. Intestinal microbiome (16S rDNA sequencing), liver transcriptome (RNA-Seq), and intermediary metabolites in serum, liver, as well as small and large intestinal contents (SIC and LIC; LC-MS) were examined Changes in intermediary metabolite abundances in serum, liver, and SIC, were observed under basal conditions (CV vs. GF mice) and by PBDE exposure. PBDEs altered the largest number of metabolites in the LIC; most were regulated by PBDEs in GF conditions. Importantly, intestinal microbiome was necessary for PBDE-mediated decreases in branched chain and aromatic amino acid metabolites including 3-indolepropionic acid, a tryptophan metabolite recently shown to be protective against inflammation and diabetes. Gene-metabolite networks revealed a pos. association between the hepatic glycan synthesis gene alpha-1,6-mannosyltransferase (Alg12) mRNA and mannose which are important for protein glycosylation. Glycome changes have been observed in patients with metabolic syndrome. In LIC of CV mice, 23 bacterial taxa were regulated by PBDEs. Correlations of certain taxa with distinct serum metabolites further highlight a modulatory role of the microbiome in mediating PBDE effects. In summary, PBDEs impact intermediary metabolism in an intestinal microbiome-dependent manner, suggesting that dysbiosis may contribute to PBDE-mediated toxicities including metabolic syndrome.

Drug Metabolism & Disposition published new progress about Carnitines Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Application In Synthesis of 104-01-8.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Clark, Caitlin published the artcileEffects of time and temperature during melanging on the volatile profile of dark chocolate, Formula: C13H16O, the main research area is dark chocolate temperature melanging volatile profile.

Chocolate made from small-batch production is known for distinct sensory properties that differentiate its products from large-scale production Specifically, small-batch processing includes a melanging step, a chocolate refining (a process involving time and temperature to refine texture and flavor) process that occurs in a stone wet-grinder. Chocolatiers understand that melanging is essential to flavor and overall quality, however the influence of melanging on the aroma chem. of the finished chocolate is anecdotal and largely uncharacterized. Here, we evaluated the effects of time and temperature of melanging on the volatile chem. of the finished chocolate. Specifically, chocolate aroma was profiled using HS/SPME-GC-MS for three different time and temperature combinations. A total of 88 compounds were annotated by mass spectrometry and included a diverse set of chem. classes such as pyrazines, aldehydes, terpenes, alcs., esters, and ketones. Anal. of variance (ANOVA), principal component anal. (PCA), and partial least squares anal. (PLS) revealed that the overall aroma profile was influenced by the type of melanging, and time had a greater effect than temperature Example compounds affected by time include 2-methylpropanal, di-Me sulfide, and benzaldehyde. Particle size was also measured for each sample. Majority particle size was found to be below 25 μ generally at all time points beyond 8 h. Anal. showed significant p-values for the temperature variable for several compounds, but significant p-values for the time variable were apparent for a greater number of compounds For compounds which showed dependency on both time and temperature, the p-value for the time variable was much smaller in most cases. Both PCA and OPLS analyses suggested the same trends. These data support that time is a critical factor in determining the aroma chem. of chocolate and affects a diverse set of known flavor active compounds

Scientific Reports published new progress about Aldehydes Role: BUU (Biological Use, Unclassified), BIOL (Biological Study), USES (Uses). 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Formula: C13H16O.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wolf, Leif published the artcileTracking artificial sweeteners and pharmaceuticals introduced into urban groundwater by leaking sewer networks, Recommanded Product: Diatrizoic Acid, the main research area is monitoring artificial sweetener pharmaceutical urban groundwater pollution; sewer leak pharmaceutical artificial sweetener pollution urban groundwater.

There is little quant. information on temporal trends of pharmaceuticals and other emerging pollutants, including artificial sweeteners, in urban groundwater and their suitability as tracers to aid in urban water management. This work monitored pharmaceuticals and artificial sweeteners for 6 years in a shallow urban groundwater body along with conventional wastewater tracers in an observation well network specifically constructed to assess sewer leaks. Of 71 substances screened, 24 were determined at greater than anal. detection limits. The most frequent compounds were the iodinated x-ray contrast medium, amidotrizoic acid (35.3%), the anticonvulsant, carbamazepine (33.3%), and the artificial sweetener acesulfame (27.5%); all other substances occurred in <10% of screened wells. Results from a group of specifically constructed focus wells within 10 m of defective sewers confirmed sewer leaks as a major entrance pathway to groundwater. Pharmaceutical and artificial sweetener spatial distribution corresponded well with pipeline leakage model predictions, which operate on optical sewer condition monitoring data and hydraulic information. Correlations between carbamazepine, iodinated X-ray contrast media, and artificial sweetener concentrations were weak to non-existent. Peak concentrations of ≤4130 ng/L amidotrizoic acid were observed in groundwater downstream from a local hospital. Anal. of 168 samples for amidotrizoic acid, collected on 5 dates, did not show significant temporal trends for years 2002-2008, despite changed recommendations in the medical use of amidotrizoic acid. Detailed results showed that current mass balance approaches for urban groundwater bodies must be adapted to reflect spatially distributed leaks and variable wastewater composition in addition to lateral and horizontal groundwater fluxes. Science of the Total Environment published new progress about Drugs. 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

Solomonov, Boris N. published the artcileAn approach for the calculation of vaporization enthalpies of aromatic and heteroaromatic compounds at 298.15 K applicable to supercooled liquids, Recommanded Product: 1,3-Dimethoxybenzene, the main research area is aromatic heteroaromatic compound supercooled liquid vaporization enthalpy calculation.

An approach for the calculation of the vaporization enthalpies of aromatic and heteroaromatic compounds at T = 298.15 K with accuracy competitive with experiment was proposed. The vaporization enthalpies may be calculated from the solution enthalpies of liquid and solvation enthalpies in benzene. The solution enthalpies of liquids were shown to be constant within a given type of aromatic compounds For a set of 67 liquid and 41 solid aromatic and heteroaromatic compounds not capable of intermol. hydrogen bonding, it was exptl. demonstrated that the solution enthalpies of liquids or supercooled liquids in benzene were equal to 1 ± 1 kJ·mol-1. The way to consider intermol. hydrogen bonding, e.g., in phenol, aniline, pyrrole derivatives, was also proposed. The methods for solvation enthalpy calculation were proposed previously. The calculated and literature vaporization enthalpies values of 415 aromatic and heteroaromatic compounds were compared. Average absolute deviation amounted to 1.3 kJ·mol-1. The proposed approach is especially valuable for calculation of the vaporization enthalpies of low-volatile compounds, including those solid at T = 298.15 K.

Journal of Molecular Liquids published new progress about Calculators. 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Recommanded Product: 1,3-Dimethoxybenzene.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem