Category: 3939-12-6

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: 3939-12-6, is researched, Molecular C6H3FN2, about Regioselective Synthesis, NMR, and Crystallographic Analysis of N1-Substituted Pyrazoles, the main research direction is alkyl aryl pyrazole regioselective preparation; regioselective alkylation arylation pyrazole potassium carbonate DMSO; aryl fluoride alkyl bromide iodide regioselective alkylation arylation pyrazole; atomic charge calculated pyrazolate anion generated alkylation arylation; bong length angle crystal structure alkyl aryl pyrazole.SDS of cas: 3939-12-6.

A systematic study of the N-substitution reactions of 3-substituted pyrazoles under basic conditions was undertaken. N1-Alkyl-, aryl-, and heteroarylpyrazoles were prepared regioselectively in 28-96% yields and in 3:1->99:1 regioselectivities by alkylation or arylation of 3-nitro-, 3-trifluoromethyl, 3-Me, 3-bromo-, 3-phenylpyrazoles and Et 3-pyrazolecarboxylate with alkyl bromides and iodides and electron-deficient aryl fluorides using K2CO3 as base in DMSO. DFT calculations of the at. charges at the pyrazole nitrogens in the pyrazolate anions were consistent with the observed regioselectivities; steric effects were observed in alkylations of pyrazoles. The structures of twenty-five of the pyrazole products were determined by X-ray crystallog.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

Safety of 6-Fluoronicotinonitrile. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 6-Fluoronicotinonitrile, is researched, Molecular C6H3FN2, CAS is 3939-12-6, about Synthesis and herbicidal activity of 2-cyano-3-methylthio-3-(substituted methylamino)acrylates. Author is Gao, Ying; Zou, Xiao-Mao; Yu, Li-Min; Xu, Han; Liu, Bin; Zhu, You-Quan; Hu, Fang-Zhong; Yang, Hua-Zheng.

A series of 3-amino-2-cyano-3-(methylthio)acrylates were synthesized as herbicidal inhibitors of photosystem II electron transport, in order to estimate the effect of fluorine atom, pyridyl group, chirality, and ester chain on activity. The important intermediate 2-fluoro-5-(aminomethyl)pyridine was synthesized with high yield. The bioassay results showed that most of title compounds had high herbicidal activity in postemergence treatment. The introduction of an α-Me into the 3-substituted methylamino could improve the activity notably. The replacement of H by Cl or F group and Ph by pyridyl group showed different effects, and at the same time, the ester chain affected the activity too.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

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 Discovery of 3-Benzyl-1-(trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors, published in 2018-09-13, which mentions a compound: 3939-12-6, mainly applied to preparation benzyl cyanopyridinyl aminocyclohexyl arylurea derivative CDK12 inhibitor cancer, Recommanded Product: 6-Fluoronicotinonitrile.

Cyclin-dependent kinase 12 (CDK12) plays a key role in the coordination of transcription with elongation and mRNA processing. CDK12 mutations found in tumors and CDK12 inhibition sensitize cancer cells to DNA-damaging reagents and DNA-repair inhibitors. This suggests that CDK12 inhibitors are potential therapeutics for cancer that may cause synthetic lethality. Here, we report the discovery of 3-benzyl-1-(trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea derivatives as novel and selective CDK12 inhibitors. Structure-activity relationship studies of a HTS hit, structure-based drug design, and conformation-oriented design using the Cambridge Structural Database afforded the optimized compound 2, which exhibited not only potent CDK12 (and CDK13) inhibitory activity and excellent selectivity but also good physicochem. properties. Furthermore, 2 inhibited the phosphorylation of Ser2 in the C-terminal domain of RNA polymerase II and induced growth inhibition in SK-BR-3 cells. Therefore, 2 represents an excellent chem. probe for functional studies of CDK12 and could be a promising lead compound for drug discovery.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

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 Mind the Metal: A Fragment Library-Derived Zinc Impurity Binds the E2 Ubiquitin-Conjugating Enzyme Ube2T and Induces Structural Rearrangements, published in 2017-10-12, which mentions a compound: 3939-12-6, mainly applied to small mol zinc impurity E2 enzyme Ube2T crystal structure, Synthetic Route of C6H3FN2.

Efforts to develop inhibitors, activators and effectors of biol. reactions using small mol. libraries are often hampered by interference compounds, artifacts and false positives that permeate the pool of initial hits. Here we report the discovery of a promising initial hit compound targeting the Fanconi anemia ubiquitin-conjugating enzyme Ube2T and describe its biophys. and biochem. characterization. Anal. of the co-crystal structure led to the identification of a contaminating zinc ion as solely responsible for the observed effects. Zinc binding to the active site cysteine induces a domain swap in Ube2T that leads to cyclic trimerization organized in an open ended linear assembly. Our study serves as a cautionary tale for screening small mol. libraries and provides insights into the structural plasticity of ubiquitin-conjugating enzymes.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

Name: 6-Fluoronicotinonitrile. 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: 6-Fluoronicotinonitrile, is researched, Molecular C6H3FN2, CAS is 3939-12-6, about Tetramethylammonium Fluoride Alcohol Adducts for SNAr Fluorination.

Nucleophilic aromatic fluorination (SNAr) is among the most common methods for the formation of C(sp2)-F bonds. Despite many recent advances, a long-standing limitation of these transformations was the requirement for rigorously dry, aprotic conditions to maintain the nucleophilicity of fluoride and suppress the generation of side products. This report addresses this challenge by leveraging tetramethylammonium fluoride alc. adducts (Me4NF·ROH) as fluoride sources for SNAr fluorination. Through systematic tuning of the alc. substituent (R), tetramethylammonium fluoride tert-amyl alc. (Me4NF·t-AmylOH) was identified as an inexpensive, practical, and bench-stable reagent for SNAr fluorination under mild and convenient conditions (80°C in DMSO, without the requirement for drying of reagents or solvent). A substrate scope of more than 50 (hetero) aryl halides and nitroarene electrophiles was demonstrated.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

Dong, Guoqiang; Chen, Wei; Wang, Xia; Yang, Xinglin; Xu, Tianying; Wang, Pei; Zhang, Wannian; Rao, Yu; Miao, Chaoyu; Sheng, Chunquan published an article about the compound: 6-Fluoronicotinonitrile( cas:3939-12-6,SMILESS:N#CC1=CC=C(F)N=C1 ).Related Products of 3939-12-6. 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:3939-12-6) through the article.

Cancer metabolism and epigenetics are among the most intensely pursued research areas in anticancer drug discovery. Here we report the first small mols. that simultaneously inhibit nicotinamide phosphoribosyltransferase (NAMPT)and histone deacetylase (HDAC), two important targets of cancer metabolism and epigenetics, resp. Through iterative structure-based drug design, chem. synthesis, and biol. assays, a highly potent dual NAMPT and HDAC inhibitor was successfully identified. Compound 35 possessed excellent and balanced activities against both NAMPT (IC50 = 31 nM) and HDAC1 (IC50 = 55 nM). It could effectively induce cell apoptosis and autophagy and ultimately led to cell death. Importantly, compound 35 showed excellent in vivo antitumor efficacy in the HCT116 xenograft model. This proof-of-concept study demonstrates the feasibility of discovering an inhibitor targeting cancer metabolism and epigenetics and provides an efficient strategy for multitarget antitumor drug discovery.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 6-Fluoronicotinonitrile(SMILESS: N#CC1=CC=C(F)N=C1,cas:3939-12-6) is researched.COA of Formula: C6H4O3. The article 《Arylation, Vinylation, and Alkynylation of Electron-Deficient (Hetero)arenes Using Iodonium Salts》 in relation to this compound, is published in Organic Letters. Let’s take a look at the latest research on this compound (cas:3939-12-6).

Arylation, vinylation, and alkynylation of electron-deficient arenes and heteroarenes have been achieved by chemoselective C-H zincation followed by copper-catalyzed coupling reactions using iodonium salts. This approach offers a direct and general access to a wide scope of (hetero)biaryls as well as alkenylated and alkynylated heteroarenes under mild conditions. It is particularly useful and valuable for the rapid and modular synthesis of diverse (hetero)aryl compounds, as demonstrated in the synthesis of transient receptor potential vanilloid 1 (TRPV1) antagonists and angiotensin II receptor type 1 (AT1 receptor) antagonists.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3939-12-6, is researched, SMILESS is N#CC1=CC=C(F)N=C1, Molecular C6H3FN2Journal, Article, Chemistry – A European Journal called Radical C-H Trifluoromethoxylation of (Hetero)arenes with Bis(trifluoromethyl)peroxide, Author is Dix, Stefan; Golz, Paul; Schmid, Jonas R.; Riedel, Sebastian; Hopkinson, Matthew N., the main research direction is trifluoromethoxylated hetero arene preparation; bis trifluoromethyl peroxide hetero arene radical CH trifluoromethoxylation photochem; (hetero)arenes; TEMPO; fluorine; photocatalysis; trifluoromethoxylation.HPLC of Formula: 3939-12-6.

Herein, bis(trifluoromethyl)peroxide (BTMP, CF3OOCF3) as a practical and efficient trifluoromethoxylating reagent, which easily accessible from inexpensive bulk chems. was introduced. Using either visible light photoredox or TEMPO catalysis, trifluoromethoxylated arenes could be prepared in good yields under mild conditions directly from unactivated aromatics Moreover, TEMPO catalysis allowed for the one-step synthesis of valuable pyridine derivatives, which was previously prepared via multi-step approaches.

From this literature《Radical C-H Trifluoromethoxylation of (Hetero)arenes with Bis(trifluoromethyl)peroxide》,we know some information about this compound(3939-12-6)HPLC of Formula: 3939-12-6, but this is not all information, there are many literatures related to this compound(3939-12-6).

Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

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.Riether, Doris; Zindell, Renee; Wu, Lifen; Betageri, Raj; Jenkins, James E.; Khor, Someina; Berry, Angela K.; Hickey, Eugene R.; Ermann, Monika; Albrecht, Claudia; Ceci, Angelo; Gemkow, Mark J.; Nagaraja, Nelamangala V.; Romig, Helmut; Sauer, Achim; Thomson, David S. researched the compound: 6-Fluoronicotinonitrile( cas:3939-12-6 ).HPLC of Formula: 3939-12-6.They published the article 《Selective CB2 receptor agonists. Part 2: Structure-activity relationship studies and optimization of proline-based compounds》 about this compound( cas:3939-12-6 ) in Bioorganic & Medicinal Chemistry Letters. Keywords: proline based compound oxazole derivative preparation CB2 receptor agonist; structure activity relationship proline based compound cannabinoid receptor selectivity; pharmacokinetic properties proline based compound aryl oxazolyl derivative; Cannabinoid receptor 2 (CB2); Metabolic stability; Pharmacokinetic properties; Proline; Solubility. We’ll tell you more about this compound (cas:3939-12-6).

Through a ligand-based pharmacophore model (S)-proline based compounds were identified as potent cannabinoid receptor 2 (CB2) agonists with high selectivity over the cannabinoid receptor 1 (CB1). Structure-activity relationship investigations for this compound class lead to oxo-proline compounds I and II which combine an impressive CB1 selectivity profile with good pharmacokinetic properties. In a streptozotocin induced diabetic neuropathy model, II demonstrated a dose-dependent reversal of mech. hyperalgesia.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 6-Fluoronicotinonitrile, is researched, Molecular C6H3FN2, CAS is 3939-12-6, about Design and Identification of a Novel, Functionally Subtype Selective GABAA Positive Allosteric Modulator (PF-06372865).Category: benzofurans.

The design, optimization, and evaluation of a series of novel imidazopyridazine-based subtype-selective pos. allosteric modulators (PAMs) for the GABAA ligand-gated ion channel are described. From a set of initial hits multiple subseries were designed and evaluated based on binding affinity and functional activity. As designing in the desired level of functional selectivity proved difficult, a probability-based assessment was performed to focus the project’s efforts on a single subseries that had the greatest odds of delivering the target profile. These efforts ultimately led to the identification of two precandidates from this subseries, which were advanced to preclin. safety studies and subsequently to the identification of the clin. candidate PF-06372865.

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Reference:
Benzofuran – Wikipedia,
Benzofuran | C8H6O – PubChem