Day: October 17, 2022

Wu, Datong; Pan, Fei; Gao, Li; Tao, Yongxin; Kong, Yong published the artcile< An ionic-based carbon dot for enantioselective discrimination of nonaromatic amino alcohols>, Synthetic Route of 3731-53-1, the main research area is fluorescent sensor amino alc copper binding energy chiral recognition.

Here, ionized chiral carbon dots, (S,S)-C-dots-1 (λex = 430 nm, λem = 480 nm), were synthesized via a facile route with relatively high quantum yield (~24.4%) and used as a fluorescent chiral sensor. One of the advantages of the synthetic process is that it avoids the loss of the chiral center. That is, the chiral bromo compound can directly form an ionic pair with the pyridyl group, which is derived from the amine precursor in the first step. Furthermore, (S,S)-C-dots-1 shows clear discrimination toward different configurations of nonaromatic amino alcs. in the presence of Cu(II). When the (R)-isomer is added to a solution of (S,S)-C-dots-1 + Cu(II), it shows much higher fluorescent intensity than the (S)-isomer. The values of IR/IS are 2.9 and 2.3 for 2-aminobutan-1-ol and 2-aminopropan-1-ol, resp. In summary, we believe that this work can expand the synthetic routes and potential applications of functional carbon dots in the field of enantioselective sensing.

Analyst (Cambridge, United Kingdom) published new progress about Amino alcohols Role: ANT (Analyte), PEP (Physical, Engineering or Chemical Process), PRP (Properties), ANST (Analytical Study), PROC (Process). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Synthetic Route of 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Tamang, Sem Raj; Singh, Arpita; Bedi, Deepika; Bazkiaei, Adineh Rezaei; Warner, Audrey A.; Glogau, Keeley; McDonald, Corey; Unruh, Daniel K.; Findlater, Michael published the artcile< Polynuclear lanthanide-diketonato clusters for the catalytic hydroboration of carboxamides and esters>, Category: pyridine-derivatives, the main research area is amine preparation; carboxamide hydroboration lanthanide diketonato cluster catalyst; tetramethyl dioxaborolane preparation.

The direct deoxygenation of carboxamides RC(O)N(R1)R2 [R = H, Ph, thiophen-2-yl, naphthalen-2-yl, etc.; R1 = H, Me, Et, (CH2)4CH3, iso-Pr, Ph, benzyl; R2 = H, Me, Et, isopropyl; R1R2 = (CH2)5, (CH2)2O(CH2)2] using earth-abundant lanthanum catalysts in the presence of HBpin presents good to excellent yields with broad substrate scope and functional group/heteroatom tolerance. Moreover, this method is also effective in catalyzing the hydroboration of esters R3C(O)OR4 [R3 = Ph, cyclohexyl, (CH2)6CH3, pyridin-3-yl, etc.; R4 = Me, Et, naphthalen-2-yl, 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl, etc.]. Finally, selective cleavage of the amide group bonds (C-N vs. C-O) could be achieved based on the nature of the nitrogen substituents. Catalytic reduction of carboxamides into their corresponding amines RCH2N(R1)R2 is attractive but extremely challenging transformation, which often meets with limited success; the valuable amine products drive ongoing research in this area.

Nature Catalysis published new progress about Amides Role: RCT (Reactant), RACT (Reactant or Reagent). 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Category: pyridine-derivatives.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Luo, Lihua; Tang, Juan; Sun, Rui; Li, Wenjing; Zheng, Xueli; Yuan, Maoling; Li, Ruixiang; Chen, Hua; Fu, Haiyan published the artcile< Direct C-H Sulfonylimination of Pyridinium Salts>, Recommanded Product: 2,4-Bipyridine, the main research area is sulfonyl iminopyridine preparation; pyridinium salt arylsulfonyl azide sulfonylimination.

A direct pyridinium C-H sulfonylimination has been developed for the synthesis of sulfonyl iminopyridine derivatives I (R = H, CN, Ph, thiophen-2-yl, etc.; R1 = H, OMe, Ph, thiophen-3-yl, etc.; R2 = H, cyclopropyl, Ph, 4-bromophenyl, etc.; R1R2 = -CH=CH-CH=CH-; R3 = Me, Et, i-Pr, etc.; R4 = Et, Ph, pyridin-3-yl, etc.) with high efficiency. This transformation features the direct and efficient formation of a C=N bond with a high functional group tolerance under metal-free conditions. The spectroscopic properties potentially enable these sulfonyl iminopyridine compounds I to be useful new emitting materials.

Organic Letters published new progress about Azides, sulfonyl azides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 581-47-5 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, Recommanded Product: 2,4-Bipyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Aryal, Gyan H.; Rana, Ganesh R.; Guo, Fei; Hunter, Kenneth W.; Huang, Liming published the artcile< Heparin sensing based on multisite-binding induced highly ordered perylene nanoaggregates>, HPLC of Formula: 3731-53-1, the main research area is perylene nanoaggregate heparin fluorescent sensor.

Highly ordered perylene nanoaggregates with ultra-low fluorescence were employed for the selective and sensitive fluorescence sensing of heparin. A supramol. host-guest complex was used as a displacement probe to improve the sensitivity.

Chemical Communications (Cambridge, United Kingdom) published new progress about Fluorescence. 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, HPLC of Formula: 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Hou, Shaohua; Yang, Xiping; Tong, Yu; Yang, Yuejing; Chen, Quanwei; Wan, Boheng; Wei, Ran; Wang, Yuchen; Zhang, Yanmin; Kong, Bo; Huang, Jianhang; Chen, Yadong; Lu, Tao; Hu, Qinghua; Du, Ding published the artcile< Structure-based discovery of 1H-indole-2-carboxamide derivatives as potent ASK1 inhibitors for potential treatment of ulcerative colitis>, Safety of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine, the main research area is triazolylpyridinyl indolecarboxamide preparation ASK1 inhibitor ulcerative colitis; structure triazolylpyridinyl indolecarboxamide inhibition ASK1; mol docking pharmacokinetics permeability triazolylpyridinyl indolecarboxamide ASK1 inhibitor; 1H-indole-2-carboxamide derivatives; ASK1 inhibitor; Ulcerative colitis.

Apoptosis signal-regulating kinase 1 (ASK1), a member of the mitogen-activated protein kinase (MAPK) family, is implicated in many human diseases. Here, we describe the structural optimization of a hit compound and conduct further structure-activity relationship (SAR) studies that result in the development of the indole-2-carboxamide I. I displays potent anti-ASK1 kinase activity and stronger inhibitory effect on ASK1 in AP1-HEK293 cells than previously described ASK1 inhibitor GS-4997. Besides improved in vitro activity, I also exhibits an appropriate in vivo PK profile. In a dextran sulfate sodium (DSS)-induced mouse model of ulcerative colitis (UC), I shows significant anti-UC efficacy and markedly attenuates DSS-induced body weight loss, colonic shortening, elevation in disease activity index (DAI) and inflammatory cell infiltration in colon tissues. Mechanistically, I represses the phosphorylation of ASK1-p38/JNK signaling pathways and suppresses the overexpression of inflammatory cytokines. Together, these findings suggest that ASK1 inhibitors can potentially be used as a therapeutic strategy for UC.

European Journal of Medicinal Chemistry published new progress about Biological permeation. 329214-79-1 belongs to class pyridine-derivatives, and the molecular formula is C11H16BNO2, Safety of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Yu, Xudong; Guo, Jiangbo; Peng, Pan; Shen, Fengjuan; Li, Yajuan; Geng, Lijun; Wang, Tao published the artcile< Self-assembly induced hydrogelation approach as novel means of selective and visual sensing picric acid>, Formula: C6H8N2, the main research area is hydrogel picric acid sugar derivative isomer hydrogen bonding.

Picric acid is a kind of dangerous and toxic nitroarom. explosive chems. and causes great concern in safety, health and environment issues. However, the visual and selective sensing of picric acid in pure water is still a challenge in recent years. In this work, two novel isomeric sugar-based derivatives denoted as NGs (NG1 and NG2) with different terminal groups (pyridyl segments) have been designed and synthesized. We demonstrate the preparation of picric acid assisted supramol. hydrogels driven by hydrogen bonding interaction, which endows the visual and direct recognition for picric acid via fast and selective gelation approach without expensive equipment. The binding mechanism of NGs with PA both in solutions and gels and the isomeric effect on the gelation properties are studied in detail by several techniques. At last, NG2 based test strips are also developed to detect tiny amount of PA in water in a contact mode.

Applied Surface Science published new progress about Carbohydrates Role: TEM (Technical or Engineered Material Use), USES (Uses) (deriv). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Formula: C6H8N2.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Mendes, Rodrigo A.; de Freitas, Renato G.; Brown, Alex; de Souza, Gabriel L. C. published the artcile< Exploring ground and low-lying excited states for diquat, paraquat, and dipyridyl isomers>, SDS of cas: 581-47-5, the main research area is diquat paraquat dipyridyl isomer ground excited state.

In this work, we present a computational investigation on diquat, paraquat, and six dipyridyl isomers (2,2′-dipyridyl, 2,3′-dipyridyl, 2,4′-dipyridyl, 3,3′-dipyridyl, 3,4′-dipyridyl, and 4,4′-dipyridyl). Ground state properties such as equilibrium structures, relative energetics, transition states for cis-trans interconversion, and vibrational frequencies were determined for all the isomers at the MP2 level of theory with the cc-pVTZ basis set in the gas-phase; the MP2/cc-pVTZ and MP2/6-311+G(d,p) levels of theory in water were employed for diquat and paraquat. The trans structures are the most stable ones among the compounds that present such isomeric forms, with relative energies of 6.24 kcal/mol, 0.61 kcal/mol, and 0.12 kcal/mol lower than the cis counterparts in 2,2′-dipyridyl, 2,3′-dipyridyl, and 3,3′-dipyridyl, resp. The transition state lies at 7.65 kcal/mol above the trans form in the case of 2,2′-dipyridyl, 3.68 kcal/mol for 2,3′-dipyridyl, and 2.02 kcal/mol for 3,3′-dipyridyl, indicating that the interconversion is feasible in the cases of 2,3′-dipyridyl and 3,3′-dipyridyl and unlikely to occur in 2,2′-dipyridyl at room temperature Vertical excitation energies and resp. generalized oscillator strengths (GOS) were determined using time-dependent d. functional theory (CAM-B3LYP/cc-pVTZ and PBE0/cc-pVTZ) and EOM-CCSD/cc-pVTZ. In terms of excitation (and independent of computational method), all the isomers except 4,4′-dipyridyl, presented excited electronic states that are both bright (with GOS > 0.1) and energetically accessible at UV-vis wavelengths. Two bright states were found for diquat and paraquat in the UV region. Therefore, we expect that photoinduced degradation of both compounds can benefit from the utilization of techniques combining more than one source of radiation.

Journal of Photochemistry and Photobiology, A: Chemistry published new progress about Cis-trans isomerization. 581-47-5 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, SDS of cas: 581-47-5.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Zhang, Xiaolong; An, Hualiang; Zhang, Hongqi; Zhao, Xinqiang; Wang, Yanji published the artcile< n-Butyraldehyde Self-Condensation Catalyzed by Sulfonic Acid Functionalized Ionic Liquids>, Synthetic Route of 21876-43-7, the main research area is butyraldehyde self condensation sulfonic acid functionalized ionic liquid catalyst.

Self-condensation of n-butyraldehyde to 2-ethyl-2-hexenal is one of the important processes for the industrial production of 2-ethylhexanol. In the present work, several sulfonic acid functionalized ionic liquids (SFILs) were synthesized. Their acid strengths were determined by the Hammett method combined with UV-vis spectroscopy, and their catalytic performances in n-butyraldehyde self-condensation were investigated. The results show that the conversion of n-butyraldehyde correlated well with the acid strength of the SFILs with the same cation. The SFILs with triethylammonium cations showed a better catalytic performance than those with imidazolium cations or pyridinium cations, and [HSO3-b-N(Et)3]p-TSA (“”b””, butyl) exhibited the highest selectivity. Under the optimal reaction conditions of the mass ratio of [HSO3-b-N(Et)3]p-TSA to n-butyraldehyde = 0.1, reaction temperature = 393 K, and reaction time = 6 h, the conversion of n-butyraldehyde was 89.7% and the selectivity to 2-ethyl-2-hexenal was 87.8%. [HSO3-b-N(Et)3]p-TSA could be reused four times without a significant loss in its catalytic performance. A kinetic anal. result showed that this is a reversible second-order reaction. Compared with the kinetic parameters from the reaction catalyzed by an aqueous base or acid catalyst, the pre-exponential factor is lower due to the restriction of the high viscosity of [HSO3-b-N(Et)3]p-TSA. Finally, a possible reaction mechanism for n-butyraldehyde self-condensation catalyzed by [HSO3-b-N(Et)3]p-TSA was proposed.

Industrial & Engineering Chemistry Research published new progress about Acidity. 21876-43-7 belongs to class pyridine-derivatives, and the molecular formula is C9H13NO3S, Synthetic Route of 21876-43-7.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Guan, Yanfei; Ingman, Victoria M.; Rooks, Benjamin J.; Wheeler, Steven E. published the artcile< AARON: An Automated Reaction Optimizer for New Catalysts>, Application In Synthesis of 1416819-91-4, the main research area is transition metal catalytic reaction.

We describe an open-source computational toolkit (AARON: An Automated Reaction Optimizer for New catalysts) that automates the quantum mech. geometry optimization and characterization of the transition state and intermediate structures required to predict the activities and selectivities of asym. catalytic reactions. Modern computational quantum chem. has emerged as a powerful tool for explaining the selectivity and activity of asym. catalysts. However, reliably predicting the stereochem. outcome of realistic reactions often requires the geometry optimization of hundreds of transition state and intermediate structures, which is a tedious process. AARON automates these optimizations through an interface with a popular electronic structure package, accelerating quantum chem. workflows to enable the computational screening of potential catalysts. AARON is built using a collection of object-oriented Perl modules (AaronTools) that provide functionality to build and modify mol. and supramol. structures. The main functionalities of AaronTools are also available as stand-alone command-line scripts. The core features of AaronTools and AARON are explained, and representative applications of AARON to both organocatalyzed and transition-metal-catalyzed reactions are presented.

Journal of Chemical Theory and Computation published new progress about Aryl aldehydes Role: PEP (Physical, Engineering or Chemical Process), PROC (Process). 1416819-91-4 belongs to class pyridine-derivatives, and the molecular formula is C13H15F3N2O, Application In Synthesis of 1416819-91-4.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

El-Marrouki, Dalel; Touchet, Sabrina; Abdelli, Abderrahmen; M’Rabet, Hedi; Efrit, Mohamed Lotfi; Gros, Philippe C. published the artcile< Tuneable access to indole, indolone, and cinnoline derivatives from a common 1,4-diketone Michael acceptor>, SDS of cas: 3731-53-1, the main research area is indole preparation; cinnoline preparation; diketone primary amine Michael; 1,4-diketone; N-heterocycle; cinnoline; indole; indolone.

A straightforward and metal-free strategy for the synthesis of nitrogen-containing heterocyclic moieties, indoles I [R1 = Me, Et; R2 = Bn, CH(Me)Ph, CH2(CH2)2NMe2, etc.], indolones II [R3 = Me, Et, Ph; R4 = Bn, 4-BrC6H4, 4-pyridylmethyl, etc.] and cinnolines III [R5 = Me, Ph, 2-thienyl, etc.; R6 = H, Me] was developed via Michael reaction 1,4-diketones and primary amines. The protocols developed here used mild conditions, were functional-group tolerant, transition-metal-free, proceeded in moderate to good yield.

Beilstein Journal of Organic Chemistry published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, SDS of cas: 3731-53-1.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem