Month: November 2022

Zhi, Yunbao published the artcileLead compounds and key residues of ribosomal protein S1 in drug-resistant Mycobacterium tuberculosis, Recommanded Product: 4-Iodo-3-(trifluoromethyl)-1H-pyrazole, the publication is Bioorganic Chemistry (2019), 58-67, database is CAplus and MEDLINE.

Ribosomal protein S1 (RpsA) has been identified as a novel target of pyrazinoic acid (POA), which is the active form of pyrazinamide (PZA), in vivo. RpsA plays a crucial role in trans-translation, which is widespread in microbes. In our investigation, we first described the discovery of promising RpsA antagonists for drug-resistant mycobacterium (MtRpsAd438A) and M. smegmatis, as well as wild-type M. tuberculosis. These antagonists were discovered via structure/ligand-based virtual screening approaches. A total of 21 targeted compounds were selected by virtual screening, combined scores, affinity, similarities and rules for potential as drugs. Next, the affinities of these compounds for three targeted proteins were tested in vitro by applying various technologies, including fluorescence quenching titration (FQT), saturation transfer difference (STD), and chem. shift perturbation (CSP) assays. The results showed that seven compounds had a high affinity for the targeted proteins. Our discovery set the stage for discovering new chem. entities (NCEs) for PZA-resistant tuberculosis and providing key residues for rational drug design to target RpsA.

Bioorganic Chemistry published new progress about 866638-72-4. 866638-72-4 belongs to iodides-buliding-blocks, auxiliary class Trifluoromethyl,Pyrazole,Fluoride,Iodide, name is 4-Iodo-3-(trifluoromethyl)-1H-pyrazole, and the molecular formula is C22H18O2, Recommanded Product: 4-Iodo-3-(trifluoromethyl)-1H-pyrazole.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Nycz, Jacek E. published the artcileSynthesis, spectroscopy and computational studies of some novel π-conjugated vinyl N-alkylated quinolinium salts and their precursor’s, Application of 1-Ethyl-2-methylquinolin-1-ium iodide, the publication is Journal of Molecular Structure (2016), 416-423, database is CAplus.

π-Conjugated vinyl N-methylated quinolinium salts (3) and their precursor’s N-alkylated quinolinium salts (2) were prepared and characterized by NMR, IR, UV-visible and MS spectroscopy. The hydroxyl and amino derivatives of vinyl N-methylated quinolinium salts lead to spiro type compounds (4). The syntheses of N-alkylated quinolinium salts were successful, and even multigram scale was achievable. The structures of 1,2-dimethylquinolinium iodide (2a) and 1-ethyl-2-methylquinolinium iodide (2b) were determined by single crystal x-ray diffraction method. NMR spectra showed readily diagnostic H-1 and C-13 signals from Me and N-alkyl groups for both 2 and 3. The geometries of the studied compounds were optimized in singlet states using the d. functional theory (DFT) method with B3LYP functional. In general, the predicted bond lengths and angles are in a good agreement with the values based on the x-ray crystal structure data.

Journal of Molecular Structure published new progress about 606-55-3. 606-55-3 belongs to iodides-buliding-blocks, auxiliary class Quinoline,Salt, name is 1-Ethyl-2-methylquinolin-1-ium iodide, and the molecular formula is C12H14IN, Application of 1-Ethyl-2-methylquinolin-1-ium iodide.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wang, Xianjin published the artcileCatalytic Boration of Alkyl Halides with Borane without Hydrodehalogenation Enabled by Titanium Catalyst, Computed Properties of 638-45-9, the publication is Angewandte Chemie, International Edition (2021), 60(22), 12298-12303, database is CAplus and MEDLINE.

An unprecedented and general Ti-catalyzed boration of alkyl (pseudo)halides (alkyl-X, X = I, Br, Cl, OMs) with borane (HBpin, HBcat) is reported. The use of Ti catalyst can successfully suppress the undesired hydrodehalogenation products that prevail using other transition-metal catalysts. Synthetically useful alkyl boronate esters are readily obtained from various (primary, secondary, and tertiary) alkyl electrophiles, including unactivated alkyl chlorides, with tolerance of other reducing functional groups such as ester, alkene, and carbamate. Preliminary studies on the mechanism revealed a possible radical reaction pathway. Further extension of the authors’ strategy to aryl bromides is also demonstrated.

Angewandte Chemie, International Edition published new progress about 638-45-9. 638-45-9 belongs to iodides-buliding-blocks, auxiliary class Iodide,Aliphatic hydrocarbon chain, name is 1-Iodohexane, and the molecular formula is C15H12O8, Computed Properties of 638-45-9.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Bennett, Martin A. published the artcileOxidative addition of functionalized alkyl halides to iridium(I) complexes IrCl(CO)L₂ (L = PMePh₂, PMe₂Ph, PMe₃), COA of Formula: C5H9IO2, the publication is Australian Journal of Chemistry (1986), 39(9), 1363-75, database is CAplus.

Iridium(I) complexes IrCl(CO)L₂ (L = PMePh₂, PMe₂Ph, PMe₃) oxidatively add alkyl bromides, RBr, bearing electron-withdrawing substituents on the α-C atom (R = CH₂CO₂Et, MeCHCO₂Et, MeCHCOMe, EtCHNO₂) to give octahedrally coordinated alkyliridium(III) complexes IrBrClR(CO)L₂, for which ¹H and ³¹P NMR data are reported. In the secondary alkyls, the mutually trans tertiary phosphine ligands are nonequivalent; consequently, the P-Me resonance is not the usual 1:2:1 virtual triplet. In some cases the pattern is a doublet or a doublet of doublets, similar to that expected for mutually cis tertiary phosphine ligands. In contrast to simple sec-alkyliridium(III) complexes, the functionalized sec-alkyls do not isomerize under any conditions to the corresponding n-alkyls, and the reverse process does not occur for n-alkyls such as IrBrCl(CH₂CH₂CO₂Et)(CO)(PMe₃)₂ and IrClI(CH₂CH₂CN)(CO)(PMe₃)₂. Diiodomethane and chloroiodomethane readily add to IrCl(CO)L₂ to give haloalkyliridium(III) complexes IrClI(CH₂X)(CO)L₂ (X = Cl, I). These contain mutually trans tertiary phosphine ligands, although in the case of L = PMe₂Ph unstable cis-isomers can be detected. Attempts to form complexes containing IrCHBrMe or IrCH(CO₂Et)Me by addition of MeCHBr₂ or MeCHClOEt to IrCl(CO)(PMe₃)₂ gave only IrBr₂Cl(CO)(PMe₃)₂ and IrHCl₂(CO)(PMe₃)₂, resp.

Australian Journal of Chemistry published new progress about 31253-08-4. 31253-08-4 belongs to iodides-buliding-blocks, auxiliary class Iodide,Ester, name is Ethyl 2-Iodopropionate, and the molecular formula is C5H9IO2, COA of Formula: C5H9IO2.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Dingjan, H. A. published the artcileThe Guerbet reaction applied to diodone, Recommanded Product: 2-(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid, the publication is Mikrochimica Acta (1978), 2(5-6), 395-402, database is CAplus.

In the 1st step of the Guerbet test, applied to diodone acid (I), the nitration products II and III are formed. In the 2nd (reduction) step with Zn-HCl, products IV and V are formed.

Mikrochimica Acta published new progress about 101-29-1. 101-29-1 belongs to iodides-buliding-blocks, auxiliary class Pyridine,Iodide,Carboxylic acid,Ketone, name is 2-(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid, and the molecular formula is C7H5I2NO3, Recommanded Product: 2-(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Boezio, Alessandro A. published the artcileDiscovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity, COA of Formula: C5H9IO2, the publication is Journal of Medicinal Chemistry (2016), 59(6), 2328-2342, database is CAplus and MEDLINE.

Deregulation of the receptor tyrosine kinase mesenchymal epithelial transition factor (MET) has been implicated in several human cancers and is an attractive target for small mol. drug discovery. Herein, we report the discovery of compound 23 (AMG 337), which demonstrates nanomolar inhibition of MET kinase activity, desirable preclin. pharmacokinetics, significant inhibition of MET phosphorylation in mice, and robust tumor growth inhibition in a MET-dependent mouse efficacy model.

Journal of Medicinal Chemistry published new progress about 31253-08-4. 31253-08-4 belongs to iodides-buliding-blocks, auxiliary class Iodide,Ester, name is Ethyl 2-Iodopropionate, and the molecular formula is C5H9IO2, COA of Formula: C5H9IO2.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Han, Jie published the artcileThermotropic liquid crystals based on extended 2,5-disubstituted-1,3,4-oxadiazoles: structure-property relationships, variable-temperature powder X-ray diffraction, and small-angle X-ray scattering studies, Safety of 4-Iodobenzohydrazide, the publication is Chemistry – An Asian Journal (2006), 1(6), 814-825, database is CAplus and MEDLINE.

A class of extended 2,5-disubstituted-1,3,4-oxadiazoles R¹-C₆H₄-{OC₂N₂}-C₆H₄-R² (R¹ = R² = C₁₀H₂₁O 1a, p-C₁₀H₂₁O-C₆H₄-CC 3a, p-CH₃O-C₆H₄-CC 3b; R¹ = C₁₀H₂₁O, R² = CH₃O 1b, (CH₃)₂N 1c; F 1d; R¹ = C₁₀H₂₁O-C₆H₄-CC, R² = C₁₀H₂₁O 2a, CH₃O 2b, (CH₃)₂N 2c, F 2d) were prepared, and their liquid-crystalline properties were examined In CH₂Cl₂ solution, these compounds displayed a room-temperature emission with λ_max at 340-471 nm and quantum yields of 0.73-0.97. Compounds 1d, 2a-2d, and 3a exhibited various thermotropic mesophases (monotropic, enantiotropic nematic/smectic), which were examined by polarized-light optical microscopy and differential scanning calorimetry. Structure determination by a direct-space approach using simulated annealing or parallel tempering of the powder x-ray diffraction data revealed distinctive crystal-packing arrangements for mesogenic mols. 2b and 3a, leading to different nematic mesophase behavior, with 2b being monotropic and 3a enantiotropic in the narrow temperature range of 200-210°. The structural transitions associated with these crystalline solids and their mesophases were studied by variable-temperature x-ray diffractometry. Nondestructive phase transitions (crystal-to-crystal, crystal-to-mesophase, mesophase-to-liquid) were observed in the diffractograms of 1b, 1d, 2b, 2d, and 3a measured at 25-200°. Powder x-ray diffraction and small-angle x-ray scattering data revealed that the structure of the annealed solid residue 2b reverted to its original crystal/mol. packing when the isotropic liquid was cooled to room temperature Structure-property relationships within these mesomorphic solids are discussed in the context of their mol. structures and intermol. interactions. SOCl₂.

Chemistry – An Asian Journal published new progress about 39115-95-2. 39115-95-2 belongs to iodides-buliding-blocks, auxiliary class Iodide,Hydrazine,Amine,Benzene,Hydrazide,Amide, name is 4-Iodobenzohydrazide, and the molecular formula is C7H7IN2O, Safety of 4-Iodobenzohydrazide.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wang, Chen-Gang published the artcileMetal-Free Fast Azidation by Using Tetrabutylammonium Azide: Effective Synthesis of Alkyl Azides and Well-Defined Azido-End Polymethacrylates, Safety of Ethyl 2-Iodopropionate, the publication is Chemistry – A European Journal (2019), 25(56), 13025-13029, database is CAplus and MEDLINE.

An effective method to synthesize azido-end polymethacrylates from tetrabutylammonium azide (BNN₃) in a nonpolar solvent (toluene) was developed. Several low-mass alkyl halides were reacted with BNN₃ in toluene as model reactions and the rate constants of these reactions were determined, to confirm fast BNN₃ azidation for tertiary and secondary halides. The end-group transformation of halide-end polymethacrylates was effective and nearly quant. Notably, the combination of organocatalyzed living (or reversible deactivation) radical polymerization and BNN₃ azidation enabled the metal-free synthesis of azido-end polymethacrylates, including single-azido-end and multi-azido-end functional homopolymers and block copolymers. The rapid and quant. reaction without the requirement for a large excess of BNN₃, metal-free and polar-solvent-free nature, and broad polymer scope are attractive features of this azidation.

Chemistry – A European Journal published new progress about 31253-08-4. 31253-08-4 belongs to iodides-buliding-blocks, auxiliary class Iodide,Ester, name is Ethyl 2-Iodopropionate, and the molecular formula is C8H14O2, Safety of Ethyl 2-Iodopropionate.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Cha, Soon Wook published the artcileSynthesis and luminescence properties of four-armed conjugated structures containing 1,3,4-oxadiazole moieties, Computed Properties of 39115-95-2, the publication is Journal of Materials Chemistry (2003), 13(8), 1900-1904, database is CAplus.

New 9,10-bis(phenylethynyl)anthracene-cored, four-armed conjugated structures in which the 1,3,4-oxadiazole ring was used to link the surface alkyl tail groups, were synthesized and the luminescence properties of thin films prepared therefrom were studied. The four-armed compound (ANTH-OXA6t-OC₁₂) with the dodecyloxy surface group is a high glass transition temperature (T_g: 211°) material and exhibits good solubility in common organic solvents and, surprisingly, results in good quality thin films by spin-coating from solutions In contrast, the compound with tert-Bu surface groups shows poor solubility and gives films of inferior quality. When the films were exposed to UV light of 335 nm, they emitted mainly strong red light (500-750 nm) with much weaker emission at 375-450 nm. The (phenylethynyl)anthracene core is the only red light emitting chromophore in the structure, and the diphenyloxadiazole moieties are the shorter wavelength light emitters. In contrast, an electroluminescence (EL) device having the configuration of ITO/PEDOT-PSS/ANTH-OXA6t-OC₁₂/Li:Al emits only red light with an external quantum efficiency of 0.02% indicating that the outer diphenyloxadiazole moieties act only as electron transporters.

Journal of Materials Chemistry published new progress about 39115-95-2. 39115-95-2 belongs to iodides-buliding-blocks, auxiliary class Iodide,Hydrazine,Amine,Benzene,Hydrazide,Amide, name is 4-Iodobenzohydrazide, and the molecular formula is C7H7IN2O, Computed Properties of 39115-95-2.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Cha, Sunyoung published the artcileNegative solvatochromism of merocyanine dyes: Application as water content probes for organic solvents, Quality Control of 606-55-3, the publication is Sensors and Actuators, B: Chemical (2011), 157(1), 14-18, database is CAplus.

Two new merocyanine dyes derived from 7-hydroxycoumarin were prepared, and their signaling ability to detect water content in organic solvents was investigated. The dyes exhibited a pronounced neg. solvatochromism, and dramatic changes in absorption spectra and λ _max as a function of water content were observed Solvatochromic behavior was pronounced in regions of less than 5% water content; therefore, these dyes could be used as chromogenic probes for detecting water in common water miscible organic solvents.

Sensors and Actuators, B: Chemical published new progress about 606-55-3. 606-55-3 belongs to iodides-buliding-blocks, auxiliary class Quinoline,Salt, name is 1-Ethyl-2-methylquinolin-1-ium iodide, and the molecular formula is C12H14IN, Quality Control of 606-55-3.

Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com