Category: iodides-buliding-blocks

Katoh, Taisuke published the artcileFacile preparation of 3-substituted-2,6-difluoropyridines: application to the synthesis of 2,3,6-trisubstituted pyridines, Application In Synthesis of 685517-67-3, the main research area is substituted pyridine preparation; halopyridine fluorination nucleophilic substitution.

We report a facile method for the difluorination of 3-substituted-2,6-dichloropyridines using cesium fluoride as a fluorination reagent in DMSO. It is proposed that this method for preparing 3-substituted-2,6-difluoropyridines is simpler and easier than those reported in previous literature. To examine the utility of 3-substituted-2,6-difluoropyridines in synthetic chem., we also demonstrate a subsequent conversion to 2,3,6-trisubstituted pyridines by a tandem nucleophilic aromatic substitution.

Tetrahedron Letters published new progress about Fluorination. 685517-67-3 belongs to class iodides-buliding-blocks, name is 2,6-Difluoro-3-iodopyridine, and the molecular formula is C5H2F2IN, Application In Synthesis of 685517-67-3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Bovonsombat, Pakorn published the artcileRing halogenations of polyalkylbenzenes with N-halosuccinimide and acidic catalysts, Computed Properties of 2100-25-6, the main research area is ring halogenation polyalkylbenzene; benzene halo; pyrrolidinedione halo halogenation polyalkylbenzene.

1-Bromo-2,5-pyrrolidinedione (NBS) and 1-chloro-2,5-pyrrolidinedione (NCS) with catalytic quantities of p-toluenesulfonic acid have been used for ring halogenations of polyalkylbenzenes. [Hydroxy(tosyloxy)iodo]benzene was effective as a catalyst with NBS but not NCS. Competition experiments with 1-iodo-2,5-pyrrolidinedione (NIS) were run to indicate selectivities in substrates, halogen sources and catalysts. With this information a mixed halogenated compound, 2-bromo-4-iodo-1,3,5-trimethylbenzene was prepared in high yield.

Synthesis published new progress about Halogenation. 2100-25-6 belongs to class iodides-buliding-blocks, name is 3-Iodo-1,2,4,5-tetramethylbenzene, and the molecular formula is C10H13I, Computed Properties of 2100-25-6.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Hylsova, Michaela published the artcileExplicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines, Product Details of C11H11IO3, the main research area is pyrazolo pyrimidine derivative preparation CDK2 inhibitor structure solvent; ATP-competitive type I inhibitors; Cyclin-dependent kinase 2; Molecular dynamics; Protein-ligand binding; Pyrazolo[1,5-a]pyrimidine; Quantum mechanical scoring; Water thermodynamics; X-ray crystal structure.

We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that the biphenyl substituent at position 5 of the pyrazolo[1,5-a]pyrimidine scaffold was located in a previously unexplored pocket and that six water mols. resided in the active site. Using mol. dynamics, protein-ligand interactions and active-site water H-bond networks as well as thermodn. were probed. Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model. Such a standard treatment failed to produce a correlation with the experiment (R2 = 0.49). However, the addition of the active-site waters resulted in significant improvement (R2 = 0.68). The activities of the compounds could thus be interpreted by taking into account their specific noncovalent interactions with CDK2 and the active-site waters. In summary, using a combination of several exptl. and theor. approaches we demonstrate that the inclusion of explicit solvent effects enhance QM/COSMO scoring to produce a reliable structure-activity relationship with phys. insights. More generally, this approach is envisioned to contribute to increased accuracy of the computational design of novel inhibitors.

European Journal of Medicinal Chemistry published new progress about Crystal structure. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Product Details of C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Jiang, Wenhao published the artcileEfficient P-Chiral Biaryl Bisphosphorus Ligands for Palladium-Catalyzed Asymmetric Hydrogenation, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is crystal structure benzooxaphosphole palladium preparation catalyst asym hydrogenation ketocarboxylate; mol structure benzooxaphosphole palladium preparation catalyst asym hydrogenation ketocarboxylate.

Five structurally novel P-chiral bis(benzooxaphosphole) ligands (BABIBOPs) are developed, providing high efficiency for the 1st time in Pd-catalyzed asym. hydrogenation of β-aryl and β-alkyl substituted β-keto esters. With a palladium BABIBOP catalyst, chiral β-hydroxyl carboxylic esters are formed in excellent enantioselectivities (up to>99% ee) and yields at catalyst loading as low as 0.01 mol%.

Chinese Journal of Chemistry published new progress about Crystal structure. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Fabry, Jan published the artcileHigh- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline, Formula: C6H5IN2O2, the main research area is chloronitroaniline iodonitroaniline temperature isostructure phase; 4-chloro-3-nitroaniline; 4-iodo-3-nitroaniline; Raman; crystal structure; geometric constraints; phase transitions.

The structures of 4-chloro-3-nitroaniline, C6H5ClN2O2, (I), and 4-iodo-3-nitroaniline, C6H5IN2O2, (II), are isomorphs and both undergo continuous (second order) phase transitions at 237 and 200 K, resp. The structures, as well as their phase transitions, have been studied by single-crystal X-ray diffraction, Raman spectroscopy and difference scanning calorimetry experiments Both high-temperature phases (293 K) show disorder of the nitro substituents, which are inclined towards the benzene-ring planes at two different orientations. In the low-temperature phases (120 K), both inclination angles are well maintained, while the disorder is removed. Concomitantly, the b axis doubles with respect to the room-temperature cell. Each of the low-temperature phases of (I) and (II) contains two pairs of independent mols., where the mols. in each pair are related by noncrystallog. inversion centers. The mols. within each pair have the same absolute value of the inclination angle. The Flack parameter of the low-temperature phases is very close to 0.5, indicating inversion twinning. This can be envisaged as stacking faults in the low-temperature phases. It seems that competition between the primary amine-nitro N-H···O hydrogen bonds which form three-centered hydrogen bonds is the reason for the disorder of the nitro groups, as well as for the phase transition in both (I) and (II). The backbones of the structures are formed by N-H···N hydrogen bonding of moderate strength which results in the graph-set motif C(3). This graph-set motif forms a zigzag chain parallel to the monoclinic b axis and is maintained in both the high- and the low-temperature structures. The primary amine groups are pyramidal, with similar geometric values in all four determinations The high-temperature phase of (II) has been described previously [Garden et al. (2004). Acta Crystalline C60, o328-o330].

Acta Crystallographica, Section C: Structural Chemistry published new progress about Crystal structure. 105752-04-3 belongs to class iodides-buliding-blocks, name is 4-Iodo-3-nitroaniline, and the molecular formula is C6H5IN2O2, Formula: C6H5IN2O2.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Garden, Simon J. published the artcileHydrogen bonding in substituted nitroanilines: hydrogen-bonded sheets in 4-iodo-3-nitroaniline, Related Products of iodides-buliding-blocks, the main research area is mol structure iodonitroaniline; crystal structure iodonitroaniline; hydrogen bonding iodonitroaniline.

In the title compound, C6H5IN2O2, the nitro group is disordered over two sets of sites, each with 0.5 occupancy, and the amino N atom is pyramidal. Crystallog. data are given. The mols. are linked into sheets by a combination of three-center N-H···(O)2 H bonds involving alternative pairs of O-atom sites and two-center N-H···N H bonds involving the pyramidal amino group.

Acta Crystallographica, Section C: Crystal Structure Communications published new progress about Crystal structure. 105752-04-3 belongs to class iodides-buliding-blocks, name is 4-Iodo-3-nitroaniline, and the molecular formula is C6H5IN2O2, Related Products of iodides-buliding-blocks.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wang, Le published the artcileSynthesis of 1H-pyridin-2-one derivatives as potent and selective farnesyltransferase inhibitors, SDS of cas: 153034-78-7, the main research area is farnesyltransferase protein cysteine inhibitor imidazole pyridinyl benzonitrile pyridinecarbonitrile bioisostere; crystal mol structure methyl oxo trifluoromethylphenyl pyridinecarbonitrile preparation.

The synthesis and biol. evaluation of two novel series of potent and selective FTase inhibitors are described. Thus, 4-[[[4-(3-chlorophenyl)-1-[(3-cyanophenyl)methyl]-6-oxo-1,6-dihydro-3-pyridinyl]methoxy](1-methyl-1H-imidazol-5-yl)methyl]benzonitrile (I) was prepared and found to possess potent whole-cell activity in addition to good oral availability in dogs. The crystal structure of an intermediate dimethyl(oxo)[(trifluoromethyl)phenyl]pyridinecarbonitrile was reported. The selectivity of the compounds prepared for this study toward protein (cysteine) farnesyltransferase over protein (cysteine) geranylgeranyltransferase (GGTase-I) was pointed out.

Bioorganic & Medicinal Chemistry Letters published new progress about Crystal structure. 153034-78-7 belongs to class iodides-buliding-blocks, name is 2-Fluoro-3-iodo-5-methylpyridine, and the molecular formula is C6H5FIN, SDS of cas: 153034-78-7.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Hamdouni, Noudjoud published the artcileIododurene, Recommanded Product: 3-Iodo-1,2,4,5-tetramethylbenzene, the main research area is iododurene crystal mol structure.

The title compound (systematic name: 1-iodo-2,3,5,6-tetramethylbenzene), C10H13I, crystallizes in the chiral space group P212121. The I atom is displaced by 0.1003(5) Å from the mean plane of the ten C atoms [maximum deviation = 0.018(6) Å]. In the crystal, there are no significant intermol. interactions present.

Acta Crystallographica, Section E: Structure Reports Online published new progress about Crystal structure. 2100-25-6 belongs to class iodides-buliding-blocks, name is 3-Iodo-1,2,4,5-tetramethylbenzene, and the molecular formula is C10H13I, Recommanded Product: 3-Iodo-1,2,4,5-tetramethylbenzene.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Billaud, Emilie M. F. published the artcileSynthesis, radiolabeling and preliminary in vivo evaluation of multimodal radiotracers for PET imaging and targeted radionuclide therapy of pigmented melanoma, Formula: C6H5FIN, the main research area is radiolabeling radiotracer preparation PET imaging radiotherapy melanoma; Fluorine-18; In vivo screening; Iodine-125; Melanoma; PET imaging.

Melanin pigment represents an attractive target to address specific treatment to melanoma cells, such as cytotoxic radionuclides. However, less than half of the patients have pigmented metastases. Hence, specific marker is required to stratify this patient population before proceeding with melanin-targeted radionuclide therapy. In such a context, we developed fluorinated analogs of a previously studied melanin-targeting ligand, N-(2-diethylaminoethyl)-6-iodoquinoxaline-2-carboxamide (ICF01012). These latter can be labeled either with 18F or 131I/125I for positron emission tomog. imaging (melanin-pos. patient selection) and targeted radionuclide therapy purposes. Here we describe the syntheses, radiosyntheses and preclin. evaluations on melanoma-bearing mice model of several iodo- and fluoro(hetero)aromatic derivatives of the ICF01012 scaffold. After preliminary planar gamma scintigraphic and positron emission tomog. imaging evaluations, [125I]- and [18F]-N-[2-(diethylamino)ethyl]-4-fluoro-3-iodobenzamides ([125I]4, [18F]4) were chem. and biol. stable with quite similar tumor uptakes at 1 h p.i. (9.7±2.6% ID/g and 6.8±1.9% ID/g, resp.).

European Journal of Medicinal Chemistry published new progress about Antitumor agents. 153034-78-7 belongs to class iodides-buliding-blocks, name is 2-Fluoro-3-iodo-5-methylpyridine, and the molecular formula is C6H5FIN, Formula: C6H5FIN.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Tasch, Boris O. A. published the artcileOne-Pot Synthesis of Diazine-Bridged Bisindoles and Concise Synthesis of the Marine Alkaloid Hyrtinadine A, Recommanded Product: tert-Butyl 5-chloro-3-iodo-1H-indole-1-carboxylate, the main research area is diazine bridged bisindole preparation borylation Suzuki arylation iodoindole iodoazaindole; hyrtinadine A synthesis antitumor agent.

Diazine-bridged bisindoles are readily obtained from N-Boc-protected 3-iodoindoles and 3-iodo-7-azaindole in a pseudo three-component reaction involving a one-pot Masuda borylation-Suzuki arylation sequence. Some of the title compounds display promising cytotoxic properties. The versatility of this methodol. is illustrated by a very concise total synthesis of the marine alkaloid hyrtinadine A (I).

European Journal of Organic Chemistry published new progress about Antitumor agents. 1048039-49-1 belongs to class iodides-buliding-blocks, name is tert-Butyl 5-chloro-3-iodo-1H-indole-1-carboxylate, and the molecular formula is C13H13ClINO2, Recommanded Product: tert-Butyl 5-chloro-3-iodo-1H-indole-1-carboxylate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com