Month: November 2022

Fine, Jonathan published the artcileGraph-based machine learning interprets and predicts diagnostic isomer-selective ion-molecule reactions in tandem mass spectrometry, COA of Formula: C7H5I2NO3, the publication is Chemical Science (2020), 11(43), 11849-11858, database is CAplus and MEDLINE.

Diagnostic ion-mol. reactions employed in tandem mass spectrometry experiments can frequently be used to differentiate between isomeric compounds unlike the popular collision-activated dissociation methodol. Selected neutral reagents, such as 2-methoxypropene (MOP), are introduced into an ion trap mass spectrometer where they react with protonated analytes to yield product ions that are diagnostic for the functional groups present in the analytes. However, the understanding and interpretation of the mass spectra obtained can be challenging and time-consuming. Here, we introduce the first bootstrapped decision tree model trained on 36 known ion-mol. reactions with MOP. It uses the graph-based connectivity of analytes′ functional groups as input to predict whether the protonated analyte will undergo a diagnostic reaction with MOP. A Cohen kappa statistic of 0.70 was achieved with a blind test set, suggesting substantial inter-model reliability on limited training data. Prospective diagnostic product predictions were exptl. tested for 13 previously unpublished analytes. We introduce chem. reactivity flowcharts to facilitate chem. interpretation of the decisions made by the machine learning method that will be useful to understand and interpret the mass spectra for chem. reactivity.

Chemical Science 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, COA of Formula: C7H5I2NO3.

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

Karthigha, S. published the artcileSynthesis, growth, crystal structure, optical and third order nonlinear optical properties of quinolinium derivative single crystal: PNQI, Safety of 1-Ethyl-2-methylquinolin-1-ium iodide, the publication is Journal of Physics and Chemistry of Solids (2018), 133-140, database is CAplus.

An organic quinolinium derivative nonlinear optical (NLO) crystal, 1-ethyl-2-[2-(4-nitro-phenyl)-vinyl]-quinolinium iodide (PNQI) was synthesized and successfully grown by slow evaporation solution growth technique. Formation of a crystalline compound was confirmed by single crystal X-ray diffraction. The quinolinium compound PNQI crystallizes in the triclinic crystal system with a centrosym. space group of P-1 symmetry. The mol. structure of PNQI was confirmed by ¹H NMR and ¹³C NMR spectral studies. The thermal properties of the crystal have been investigated by thermogravimetric (TG) and differential scanning calorimetry (DSC) studies. The optical characteristics obtained from UV-Vis-NIR spectral data were described and the cut-off wavelength observed at 506 nm. The etching study was performed to analyze the growth features of PNQI single crystal. The third order NLO properties such as nonlinear refractive index (n₂), nonlinear absorption coefficient (β) and nonlinear susceptibility (χ ⁽³⁾) of the crystal were investigated using Z-scan technique at 632.8 nm of He-Ne laser.

Journal of Physics and Chemistry of Solids 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, Safety of 1-Ethyl-2-methylquinolin-1-ium iodide.

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

Karthigha, S. published the artcileSynthesis, growth, structural, optical and third order nonlinear optical properties of new quinolinium derivative single crystal: 1-ethyl-2-[2-(3,4,5-trimethoxy-phenyl) vinyl]-quinolinium iodide, Computed Properties of 606-55-3, the publication is Journal of Materials Science: Materials in Electronics (2017), 28(18), 13507-13520, database is CAplus.

An organic quinolinium derivative crystal 1-ethyl-2-[2-(3,4,5-trimethoxy-phenyl) vinyl]-quinolinium iodide has been synthesized by knoevenagel condensation reaction and the crystals were grown by solution growth method for the first time. The grown crystal structure was confirmed by single crystal X-ray diffraction anal. and it showed that TMQI crystal belong to the triclinic space group P-1. The mol. structure and composition of the crystal was further confirmed by Fourier transform IR (FT-IR) and NMR (FT-NMR) spectroscopic techniques. The thermal stability of the title crystal has been investigated by TG/DSC curves. The linear optical response of the grown crystal has been examined by using UV-Vis-NIR spectral anal., and the photoluminescence spectrum exhibits strong emission radiation at 558 nm. The chem. etching anal. was carried to reveal the growth pattern of TMQI crystal. Laser induced damage threshold of the title crystal was found to be 1.15 GW/cm². The third order nonlinear optical property of grown crystal was studied using Z-scan technique and the magnitude of third order nonlinear susceptibility has found to be in the order of 10^-3 esu, which is higher than the reported quinolinium derivative crystals.

Journal of Materials Science: Materials in Electronics 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, Computed Properties of 606-55-3.

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

Makane, Vitthal B. published the artcileNovel 1,3,4-oxadiazoles as antitubercular agents with limited activity against drug-resistant tuberculosis, Safety of 4-Iodobenzohydrazide, the publication is Future Medicinal Chemistry (2019), 11(6), 499-510, database is CAplus and MEDLINE.

In recent times, heterocyclic chemotypes are being explored for the development of new antimycobacterials that target the drug-resistant tuberculosis. Here, we are disclosing the 5-substitued 2-mercapto-1,3,4-oxadiazoles I (R₁ = Ph, 2-BrC₆H₄, 4-OHC₆H₄, etc.) as potent antitubercular agents. A small library of 2-mercapto-1,3,4-oxadiazoles I was synthesized using various acids. The compounds were evaluated for antituberculosis activity against M. tuberculosis H37Rv. Compound I (R₁ = 4-OHC₆H₄) was identified as antitubercular lead with MIC of 0.6μg/mL against M. tuberculosis H37Rv. This compound was nontoxic to CHO-K1 cells and showed selectivity index of 39. Of note, I (R₁ = 4-OHC₆H₄) showed antitubercular activity against pre-extensively drug-resistant clin. isolate of Mycobacterium with MIC of 2μg/mL. This study provides potent antitubercular agent which can be further optimized to discover novel antibiotics.

Future Medicinal 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, Safety of 4-Iodobenzohydrazide.

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

Tatevosyan, Stepan S. published the artcileFacile Access to Triazole-Fused 3,1-Benzoxazines Enabled by Metal-Free Base-Promoted Intramolecular C-O Coupling, Related Products of iodides-buliding-blocks, the publication is Synthesis (2022), 54(2), 369-377, database is CAplus.

A convenient approach to assemble 1,2,3-triazole-fused 4 H-3,1-benzoxazines I (R = H, 6-Me, 7-I, 7,8-dimethoxy, etc.; R¹ = H, Me, Ph; R² = Bu, cyclopropyl, Ph, etc.) has been developed. Diverse alc.-tethered 5-iodotriazoles II (R³ = H, 6-Me, 5-I, 4,5-dimethoxy, etc.), readily accessible by a modified protocol of Cu-catalyzed (3+2)-cycloaddition, were utilized as precursors of the target fused heterocycles I. The intramol. C-O coupling proceeded efficiently under base-mediated transition-metal-free conditions, furnishing cyclization products I in yields up to 96%. Suppression of the competing reductive cleavage of the C-I bond was achieved by the use of Na₂CO₃ in acetonitrile at 100°C. This practical and cost-effective procedure features a broad substrate scope and valuable functional group tolerance.

Synthesis published new progress about 53279-83-7. 53279-83-7 belongs to iodides-buliding-blocks, auxiliary class Iodide,Amine,Benzene,Alcohol, name is (2-Amino-5-iodophenyl)methanol, and the molecular formula is C13H10F2, Related Products of iodides-buliding-blocks.

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

Uegaki, Hiroko published the artcileLiving radical polymerization of acrylates with rhenium(V)-based initiating systems: ReO₂I(PPh₃)₂/Alkyl Iodide, Computed Properties of 31253-08-4, the publication is ACS Symposium Series (2000), 196-206, database is CAplus.

Rhenium(V) iododioxobis(triphenylphosphine) [ReO₂I(PPh₃)₂], a group 7 transition metal complex, induced living radical polymerizations of Me and Bu acrylates in conjunction with an iodide initiator such as CH₃CH(Ph)I and (CH₃)₂C(CO₂Et)I in the presence of Al(Oi-Pr)₃, where the reaction was faster than the NiBr₂(Pn-Bu₃)₂-mediated. The number-average mol. weights of the obtained polymers increased in direct proportion to monomer conversion, and the mol. weight distributions were relatively narrow throughout the polymerizations (M_w/M_n ∼ 1.6). The polymerization most probably proceeds via the rhenium-catalyzed homolytic cleavage of the polymer C-I terminal originated from the iodide initiator, as indicated by the ¹H NMR anal. of the polymer terminal structure and quenching study of the polymerization with a stable nitroxide radical. In contrast, a bromide initiator like CCl₃Br led to an uncontrolled acrylate polymerization with the rhenium(V) complex. The iodide/ReO₂I(PPh₃)₂ initiating system also induced a fast polymerization of Me methacrylate, though the polymerization was not controlled.

ACS Symposium Series 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 C9H6BrNO, Computed Properties of 31253-08-4.

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

Stambirskyi, Maksym V. published the artcilePhosphine Oxides (-POMe₂) for Medicinal Chemistry: Synthesis, Properties, and Applications, Recommanded Product: 4-Iodo-1-methyl-1H-pyrazol-5-amine, the publication is Journal of Organic Chemistry (2021), 86(18), 12783-12801, database is CAplus and MEDLINE.

A general practical approach to hetero(aromatic) and aliphatic P(O)Me₂-substituted derivatives is elaborated. The key synthetic step was a [Pd]-mediated C-P coupling of (hetero)aryl bromides/iodides with HP(O)Me₂. The P(O)Me₂ substituent was shown to dramatically increase solubility and decrease lipophilicity of organic compounds This tactic was used to improve the solubility of the antihypertensive drug prazosin without affecting its biol. profile.

Journal of Organic Chemistry published new progress about 1443278-79-2. 1443278-79-2 belongs to iodides-buliding-blocks, auxiliary class Pyrazole,Iodide,Amine, name is 4-Iodo-1-methyl-1H-pyrazol-5-amine, and the molecular formula is C10H9ClN2O, Recommanded Product: 4-Iodo-1-methyl-1H-pyrazol-5-amine.

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

Abu El-Hamd, R. M. published the artcileSynthesis, visible spectral studies and biological activity of some new heterocyclic quinone trimethine and merocyanine dyes, Synthetic Route of 606-55-3, the publication is Indian Journal of Heterocyclic Chemistry (1996), 5(4), 305-310, database is CAplus.

New asym. cyanine dyes (I; A = α-picolinyl, quinaldinyl, γ-picolinyl; Z = S, O; II; A = as above; III; R = COMe, CO₂Et; and IV) incorporating naphthoquinone in conjunction with thiazole/oxazole and/or oxadiazine moieties were prepared Mol. complex formation with ethanol was verified by mixed solvent studies. The variation of absorbance with pH was utilized for the determination of the pKa value for a selected dye. Bactericidal and fungicidal activity of selected cyanines were determined

Indian Journal of Heterocyclic Chemistry 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, Synthetic Route of 606-55-3.

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

Shindy, H. A. published the artcileSyntheses and absorption-structure relationships of some new photosensitizer cyanine dyes, Recommanded Product: 1-Ethyl-2-methylquinolin-1-ium iodide, the publication is Proceedings – Indian Academy of Sciences, Chemical Sciences (2002), 114(2), 125-136, database is CAplus.

3-Methyl-1,4-diphenyl-1H-pyrazolo[4,5-d][1,3]oxazol-5-one was synthesized as starting material to prepare new photosensitizing mono-, tri-, and substituted triazadimethine and mixed cyanine dyes. Absorption-structure relationships of the synthesized cyanine dyes were determined by studying their electronic spectral behavior in ethanol. The structures of the dyes were identified by elemental anal. and IR and ¹H NMR spectral data.

Proceedings – Indian Academy of Sciences, Chemical Sciences 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 C6H6N2O, Recommanded Product: 1-Ethyl-2-methylquinolin-1-ium iodide.

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

Shindy, H. A. published the artcileNew cyanine dyes from 4,9-dioxopiperidino[2,3-g]-1,2,3,4,6,7,8,9-octahydroquinolinoquinone, Computed Properties of 606-55-3, the publication is Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry (2001), 40B(5), 426-429, database is CAplus.

Sym. bis(styryl, tetramethine, azastyryl) cyanine dyes containing arylidene, heterylidene, and schiff base moieties have been obtained by the interaction of 4,9-dioxopiperidino[2,3-g]-1,2,3,4,6,7,8,9-octahydroquinolinoquinone with aromatic aldehyde, heterocyclic aldehyde and nitroso compounds followed by condensation with 2(4)-Me quaternary ethiodide salts. The UV spectra in 95% ethanol of all the synthesized cyanine dyes show that the photosensitization of the dyes increases (or decreases) by increasing (or decreasing) conjugation, by the presence of electron donating (attracting) groups and the more (less) planarity of the dyes. The new compounds have been identified by elemental anal. and IR and ¹H NMR spectral data.

Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry 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 C6H13I, Computed Properties of 606-55-3.

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