Category: 625-82-1

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2,4-Dimethyl-1H-pyrrole(SMILESS: CC1=CNC(C)=C1,cas:625-82-1) is researched.Formula: C6H6FNO. The article 《The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles》 in relation to this compound, is published in Journal of Computational Chemistry. Let’s take a look at the latest research on this compound (cas:625-82-1).

The prediction of 13C chem. shifts can be challenging with d. functional theory (DFT). In this study 39 different functionals and three different basis sets were tested on three neutral alkylpyrroles and their corresponding protonated species. The calculated shielding constants were compared to exptl. data and results from previous calculations at the MP2. We find that the meta-hybrid functional TPSSh with either the Pople style basis set 6-311++G(2d,p) or the polarization consistent basis set pcSseg-1 gives the best results for the 13C chem. shifts, whereas for the 1H chem. shifts it is the TPSSh functional with either the 6-311++G(2d,p) or pcSseg-2 basis set. Including an explicit solvent mol. hydrogen bonded to NH in the alkylpyrroles improves the results slightly for the 13C chem. shifts. On the other hand, for 1H chem. shifts the opposite is true. Compared to calculations at the MP2 level none of the DFT functionals can compete with MP2 for the 13C chem. shifts but for the 1H chem. shifts the investigated DFT functionals are shown to give better agreement with experiment than MP2 calculations

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called BODIPY-based photoacid generators for light-induced cationic polymerization, published in 2020-02-07, which mentions a compound: 625-82-1, mainly applied to photoacid generator cationic photopolymerization bodipy ROMP, Recommanded Product: 2,4-Dimethyl-1H-pyrrole.

Photoacid generators (PAGs) are organic compounds that can generate protons (H+) upon irradiation with certain wavelengths of light. In this work, we designed and synthesized the first BODIPY-based PAGs with D-A and D-π-A conjugation structures and achieved green and red LED light-induced acid generation. By the use of red-light absorbance, red-LED-triggered cationic polymerization was demonstrated as a proof-of-concept application of these PAGs.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called J-aggregates of meso-[2.2]paracyclophanyl-BODIPY dye for NIR-II imaging, published in 2021-12-31, which mentions a compound: 625-82-1, mainly applied to meso paracyclophanyl BODIPY dye NIR imaging aggregation, Recommanded Product: 2,4-Dimethyl-1H-pyrrole.

J-aggregation is an efficient strategy for the development of fluorescent imaging agents in the second near-IR window. However, the design of the second near-IR fluorescent J-aggregates is challenging due to the lack of suitable J-aggregation dyes. Herein, we report meso-[2.2]paracyclophanyl-3,5-bis-N,N-dimethylaminostyrl BODIPY (PCP-BDP2) as an example of BODIPY dye with J-aggregation induced the second near-IR fluorescence. PCP-BDP2 shows an emission maximum at 1010 nm in the J-aggregation state. Mechanism studies reveal that the steric and conjugation effect of the PCP group on the BODIPY play key roles in the J-aggregation behavior and photophys. properties tuning. Notably, PCP-BDP2 J-aggregates can be utilized for lymph node imaging and fluorescence-guided surgery in the nude mouse, which demonstrates their potential clin. application. This study demonstrates BODIPY dye as an alternate J-aggregation platform for developing the second near-IR imaging agents.

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Li, Chunqing; Sun, Qi; Zhao, Qiang; Cheng, Xinjian published an article about the compound: 2,4-Dimethyl-1H-pyrrole( cas:625-82-1,SMILESS:CC1=CNC(C)=C1 ).Formula: C6H9N. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:625-82-1) through the article.

It′s of vital importance to detect heavy metals in environment and living cells. In this work, four near-IR regions boron dipyrromethene (BODIPY) probes (QBPH, PBPH, QBP and PBP) are constructed based on two BODIPY precursors (QB, PB) for sensing of Fe3+. As expected, these four probes exhibit obvious colorimetric and ratiometric response to Fe3+. In addition, QBP and PBP display highly sensitive and selective performance for detection of Fe3+. More importantly, QBP and PBP are successfully applied to near IR imaging and detection of Fe3+ in living A549 cells; it indicates that these novel designed probes could be a useful tool for the studies of Fe3+ in living cells.

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Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Journal of Materials Chemistry B: Materials for Biology and Medicine called The tumor phototherapeutic application of nanoparticles constructed by the relationship between PTT/PDT efficiency and 2,6- and 3,5-substituted BODIPY derivatives, Author is Yin, Juanjuan; Jiang, Xu; Sui, Guomin; Du, Yingying; Xing, Enyun; Shi, Ruijie; Gu, Chengzhi; Wen, Xiaona; Feng, Yaqing; Shan, Zhongqiang; Meng, Shuxian, which mentions a compound: 625-82-1, SMILESS is CC1=CNC(C)=C1, Molecular C6H9N, Safety of 2,4-Dimethyl-1H-pyrrole.

BODIPY dyes have recently been used for photothermal and photodynamic therapy of tumors. However, complex multi-material systems, multiple excitation wavelengths and the unclear relationship between BODIPY structures and their PTT/PDT efficiency are still major issues. In our study, nine novel BODIPY near-IR dyes were designed and successfully synthesized and then, the relationships between BODIPY structures and their PTT/PDT efficiency were investigated in detail. The results showed that modifications at position 3,5 of the BODIPY core with conjugated structures have better effects on photothermal and photodynamic efficiency than the modifications at position 2,6 with halogen atoms. D. functional theory (DFT) calculations showed that this is mainly due to the extension of the conjugated chain and the photoinduced electron transfer (PET) effect. By encapsulating BDPX-M with amphiphilic DSPE-PEG2000-RGD and lecithin, the obtained NPs not only show good water solubility and biol. stability, but also could act as superior agents for photothermal and photodynamic synergistic therapy of tumors. Finally, we obtained BODIPY NPs that exhibited excellent photothermal and photodynamic effects at the same time under single irradiation with an 808 nm laser (photothermal conversion efficiency: 42.76%, A/A0: ~0.05). In conclusion, this work provides a direction to design and construct phototherapeutic nanoparticles based on BODIPY dyes for tumor treatment.

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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Jiao, Xinyue; Marin, Luminita; Cheng, Xinjian researched the compound: 2,4-Dimethyl-1H-pyrrole( cas:625-82-1 ).Recommanded Product: 625-82-1.They published the article 《Fluorescent cellulose/testing paper for the sensitive and selective recognition of explosives 2,4,6-trinitrophenol and 2,4-dinitrophenylhydrazine》 about this compound( cas:625-82-1 ) in Journal of Photochemistry and Photobiology, A: Chemistry. Keywords: trinitrophenol dinitrophenylhydrazine cellulose sensor etherification. We’ll tell you more about this compound (cas:625-82-1).

2,4,6-trinitrophenol (TNP) and 2,4-dinitrophenylhydrazine (DNH) are harmful to the environment and human beings. Trace detection of TNP and DNH is worth of developing facile methods. In this work, cellulose powder and filter paper based fluorescence sensor are synthesized. Firstly, NH2CH2CH2- was introduced into cellulose through etherification reaction, and at the same time, a small mol. BODIPY with -CHO was synthesized. Then BODIPY was incorporated into cellulose by Schiff base reaction to obtain fluorescent macromol. probes. These fluorescent cellulose sensors can efficiently identify TNP and DNH, with the lowest detection limits of 2.8 x 10-7 M and 1.6 x 10-7 M, resp. Fluorescent filter paper is obtained via the same route. They also exhibit TNP and DNH identification ability. The method developed in filter paper not only expands the application range of cellulose, but also can efficiently identify the pollutants TNP and DNH, which is of great significance in theory and practical applications.

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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 625-82-1, is researched, Molecular C6H9N, about Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells, the main research direction is heterojunction organic solar cell carbazole.SDS of cas: 625-82-1.

Two BODIPY derivatives with one (B2) and two (B3) carbazole moieties were synthesized and applied as electron-donor materials in organic photovoltaic cells (OPV). Their optical and electrochem. properties were systematically investigated. These BODIPY dyes exhibit excellent solubility in organic solvents and present high molar extinction coefficients (1.37-1.48 x 105 M-1 cm-1) in solutions with absorption maxima at 586 nm for mono-styryl groups and at 672 nm for di-styryl groups. The introduction of the styryl moieties results in a large bathochromic shift and a significant decrease in the HOMO-LUMO energy-gaps. The BODIPY dyes show relatively low HOMO energies ranging from -4.99 to -5.16 eV as determined from cyclic voltammetry measurements. Cyclic voltammetry measurements and theor. calculations demonstrate that the frontier MO levels of these compounds match with those of PC71BM as the acceptor, supporting their application as donor materials in solution-processed small mol. bulk heterojunction (BHJ) organic solar cells. After the optimization of the active layer, B2:PC71BM and B3:PC71BM based organic solar cells showed an overall power conversion efficiency of 6.41% and 7.47%, resp. The higher PCE of the B3-based OSC is ascribed to the more balanced charge transport and exciton dissociation, better crystallinity and mol. packing.

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Reference:
Pyridine – Wikipedia,
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Name: 2,4-Dimethyl-1H-pyrrole. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 2,4-Dimethyl-1H-pyrrole, is researched, Molecular C6H9N, CAS is 625-82-1, about A Nano-BODIPY Encapsulated Zeolitic Imidazolate Framework As Photoresponsive Integrating Antibacterial Agent.

Drug-resistant bacteria challenge the antimicrobial agents and antibacterial strategy. To develop environmental friendly smart technol. for treating pathogens, we report a kind of photoactivated nano-BODIPY (BCNBA@ZIF). First BODIPY compound (BC) was synthesized by coupling phenethyl caffeate (CAPE) with brominated BODIPY through B-O bonds. Next, BC was encapsulated in ZIF-8 together with 2-nitrobenzaldehyde (o-NBA) to form photoactivated BCNBA@ZIF nanoparticles. TEM confirm the structural change of BCNBA@ZIF after illumination. BCNBA@ZIF is less toxic to cells without illumination. Under illumination of blue LED light, the BCNBA@ZIF worked as a photoacid generator initiating the damage of ZIF shell with the release of BC, metal ions, and the production of singlet oxygen for achieving multifunctional antibacterial uses. Therefore, BCNBA@ZIF is a kind of photodriven smart “”Domino”” agent for bacterial inhibition.

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Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Name: 2,4-Dimethyl-1H-pyrrole. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 2,4-Dimethyl-1H-pyrrole, is researched, Molecular C6H9N, CAS is 625-82-1, about Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects. Author is Sia, Rengel Cane E.; Arellano-Reyes, Ruben Arturo; Keyes, Tia E.; Guthmuller, Julien.

The radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck-Condon (FC), Herzberg-Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and for the radiative lifetime. The transition energies, spectra shapes and radiative lifetime are assessed with respect to exptl. results. It is found that the TDDFT transition energies are overestimated by about 0.4-0.5 eV, whereas EOM-CCSD improves the vertical emission energy by about 0.1 eV in comparison to TDDFT. The solvatochromic and Stokes shifts are better reproduced by the state-specific solvation methods, which show that these methods are more suited than the LR model to describe the solvent effects on the BODIPY dye. The vibronic effects lead to an increase of the radiative lifetime of about 0.4 to 1.0 ns depending on the theor. approach, which highlights the importance of such effects. Moreover, the HT effects are negligible on both the spectra and lifetime, which demonstrates that the FC approximation is accurate for the BODIPY dye. Finally, the comparison with exptl. data shows that the radiative lifetimes predicted by EOM-CCSD and TDDFT have comparable accuracy.

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Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Barut, Burak; Coban, Ozlem; Yalcin, Can Ozgur; Bas, Huseyin; Sari, Suat; Biyiklioglu, Zekeriya; Demirbas, Umit; Ozel, Arzu published an article about the compound: 2,4-Dimethyl-1H-pyrrole( cas:625-82-1,SMILESS:CC1=CNC(C)=C1 ).Category: pyridine-derivatives. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:625-82-1) through the article.

A new series of BODIPY 3 and 6 with two dimethylamino and diethylamino moieties at their 3,5-positions were prepared via Knoevenagel condensation of BODIPY 2 and 5 with 3,4-bis{3-[3-(dimethylamino)phenoxy]propoxy}benzaldehyde and 4-{3-[3-(dimethylamino)phenoxy]propoxy}benzaldehyde. Water soluble BODIPY-3a and BODIPY-6a were synthesized by treating BODIPY 3 and 6 with an excess of CH3-I in DMF. Singlet oxygen quantum yields, DNA binding and cleavage, topoisomerase II inhibition and photodynamic therapy activities of two cationic BODIPY derivatives (BODIPY-3a and BODIPY-6a) were examined utilizing different methods. The singlet oxygen quantum yield values of compounds were found to be 0.07 and 0.13 in TBS. BODIPY-3a and BODIPY-6a interacted with CT-DNA with Kb values of 5.18±(0.15) × 103 and 2.88±(0.05) × 103 M-1, resp. The agarose gel electrophoresis experiments indicated that BODIPY-3a and BODIPY-6a had marked photocleavage activities on supercoiled plasmid DNA. The topoisomerase II inhibition studies showed that BODIPY-6a had higher inhibitory effect than BODIPY-3a, which was in line with the theor. DNA-topoisomerase complex binding studies via mol. docking method. Based on MTT assay results, the IC50 values of BODIPY-3a and BODIPY-6a ranged from > 100μM to 27.20μM for 24, 48 and 72 h without and with light irradiation Finally, LpBODIPY-6a and NpBODIPY-6a were prepared and their cytotoxic and phototoxic properties were determined using MTT assay. The IC50 values of LpBODIPY-6a were found > 100μM and 33.63μM, while the IC50 values of NpBODIPY-6a were 26.01μM and 5.66μM without/with irradiation The presented studies suggested that nanoparticle formulation was found the most promising delivery vehicle for BODIPY-6a.

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Reference:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem