Month: November 2022

Dumas, Stephane published the artcileHigh relaxivity magnetic resonance imaging contrast agents part 1: impact of single donor atom substitution on relaxivity of serum albumin-bound gadolinium complexes, Recommanded Product: Diethyl (bromomethyl)phosphonate, the publication is Investigative Radiology (2010), 45(10), 600-612, database is CAplus and MEDLINE.

Rationale and objectives: The donor atoms that bind to gadolinium in contrast agents influence inner-sphere water exchange and electronic relaxation, both of which determine observed relaxivity. The effect of these mol. parameters on relaxivity is greatest when the contrast agent is protein bound. We sought to determine an optimal donor atom set to yield high relaxivity compounds Methods: A total of 38 gadolinium-1,4,7,10-tetraazacyclo-dodecane-N,N’,N”,N”’-tetraacetato derivatives were prepared and relaxivity was determined in the presence and absence of human serum albumin as a function of temperature and magnetic field. Each compound had a common albumin-binding group and differed only by substitution of different donor groups at one of the macrocycle nitrogens. Oxygen-17 isotope relaxometry at 7.05 T was performed to estimate water exchange rates. Results: Changing a single donor atom resulted in changes in water exchange rates ranging across 3 orders of magnitude. Donor groups increased water exchange rate in the order: phosphonate ∼ phenolate > α-substituted acetate > acetate > hydroxamate ∼ sulfonamide > amide ∼ pyridyl ∼ imidazole. Relaxivites at 0.47 and 1.4 T, 37°C, ranged from 12.3 to 55.6 mMs and from 8.3 to 32.6 mMs resp. Optimal relaxivities were observed when the donor group was an α-substituted acetate. Electronic relaxation was slowest for the acetate derivatives as well. Conclusions: Water exchange dynamics and relaxivity can be predictably tuned by choice of donor atoms.

Investigative Radiology published new progress about 66197-72-6. 66197-72-6 belongs to bromides-buliding-blocks, auxiliary class Aliphatic Chain, name is Diethyl (bromomethyl)phosphonate, and the molecular formula is C5H12BrO3P, Recommanded Product: Diethyl (bromomethyl)phosphonate.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Marrero-Ponce, Yovani published the artcileLigand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps, Recommanded Product: Dimidium bromide, the publication is Journal of Chemical Information and Modeling (2005), 45(4), 1082-1100, database is CAplus and MEDLINE.

Malaria has been one of the most significant public health problems for centuries. It affects many tropical and subtropical regions of the world. The increasing resistance of Plasmodium spp. to existing therapies has heightened alarms about malaria in the international health community. Nowadays, there is a pressing need for identifying and developing new drug-based antimalarial therapies. In an effort to overcome this problem, the main purpose of this study is to develop simple linear discriminant-based quant. structure-activity relation (QSAR) models for the classification and prediction of antimalarial activity using some of the TOMOCOMD-CARDD (TOpol. Mol. COMputer Design-Computer Aided “Rational” Drug Design) fingerprints, to enable computational screening from virtual combinatorial datasets. In this sense, a database of 1562 organic chems. having great structural variability, 597 of them antimalarial agents and 965 compounds having other clin. uses, was analyzed and presented as a helpful tool, not only for theor. chemists but also for other researchers in this area. This series of compounds was processed by a k-means cluster anal. to design training and predicting sets. Afterward, two linear classification functions were derived to discriminate between antimalarial and nonantimalarial compounds The models (including nonstochastic and stochastic indexes) correctly classify more than 93% of the compound set, in both training and external prediction datasets. They showed high Matthews’ correlation coefficients, 0.889 and 0.866 for the training set and 0.855 and 0.857 for the test one. The models’ predictivity was also assessed and validated by the random removal of 10% of the compounds to form a new test set, for which predictions were made using the models. The overall means of the correct classification for this process (leave group 10% full-out cross validation) using the equations with nonstochastic and stochastic atom-based quadratic fingerprints were 93.93% and 92.77%, resp. The quadratic maps-based TOMOCOMD-CARDD approach implemented in this work was successfully compared with four of the most useful models for antimalarials selection reported to date. The developed models were then used in a simulation of a virtual search for Ras FTase (FTase = farnesyltransferase) inhibitors with antimalarial activity; 70% and 100% of the 10 inhibitors used in this virtual search were correctly classified, showing the ability of the models to identify new lead antimalarials. Finally, these two QSAR models were used in the identification of previously unknown antimalarials. In this sense, three synthetic intermediaries of quinolinic compounds were evaluated as active/inactive ones using the developed models. The synthesis and biol. evaluation of these chems. against two malaria strains, using chloroquine as a reference, was performed. An accuracy of 100% with the theor. predictions was observed Compound 3 showed antimalarial activity, being the first report of an arylaminomethylenemalonate having such behavior. This result opens a door to a virtual study considering a higher variability of the structural core already evaluated, as well as of other chems. not included in this study. We conclude that the approach described here seems to be a promising QSAR tool for the mol. discovery of novel classes of antimalarial drugs, which may meet the dual challenges posed by drug-resistant parasites and the rapid progression of malaria illnesses.

Journal of Chemical Information and Modeling published new progress about 518-67-2. 518-67-2 belongs to bromides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Salt,Amine,Benzene, name is Dimidium bromide, and the molecular formula is C20H18BrN3, Recommanded Product: Dimidium bromide.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Akther, Thamina published the artcileSynthesis and Structures of [2.n]Metacyclophan-1-enes and their Conversion to Highly Strained [2.n]Metacyclophane-1-ynes, COA of Formula: C10H16Br3N, the publication is European Journal of Organic Chemistry (2020), 2020(27), 4167-4175, database is CAplus.

The syntheses of syn-[2.n]metacyclophan-1-enes (n = 5, 6, 8) in good yields using the McMurry cyclization of 1,n-bis(3-formyl-4-methoxyphenyl)alkanes are reported. Conversion of syn-[2.6]- and [2.8]metacyclophan-1-enes to the corresponding highly strained syn-type [2.6]- and [2.8]metacyclophane-1-ynes was achieved by successive bromination and dehydrobromination reactions. An attempted trapping reaction of the putative corresponding [2.5]metacyclophane-1-yne by Diels-Alder reaction with 1,3-diphenylisobenzofuran failed due to its smaller ring size and strained structure. X-ray crystallog. analyses show that the triple bonds in syn-[2.6]- and [2.8]metacyclophane-1-ynes are distorted from linearity with bond angles of 156.7° and 161.4°, resp. A DFT (D. Functional Theory) computational study was conducted to determine the stabilities of different conformations of the target compounds

European Journal of Organic Chemistry published new progress about 111865-47-5. 111865-47-5 belongs to bromides-buliding-blocks, auxiliary class Benzenes, name is Mono(N,N,N-trimethyl-1-phenylmethanaminium) tribromide, and the molecular formula is C10H16Br3N, COA of Formula: C10H16Br3N.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Murad, Ary R. published the artcileCharacteristics of low band gap copolymers containing anthracene-benzothiadiazole dicarboxylic imide: synthesis, optical, electrochemical, thermal and structural studies, HPLC of Formula: 52431-30-8, the publication is Polymers (Basel, Switzerland) (2021), 13(1), 62, database is CAplus and MEDLINE.

Two novel low band gap donor-acceptor (D-A) copolymers, poly[9,10-bis(4-(dodecyloxy)phenyl)-2,6-anthracene-alt-5,5-(4′,7′-bis(2-thienyl)-2′,1′,3′-benzothiadiazole-N-5,6-(3,7-dimethyloctyl)dicarboxylic imide)] (PPADTBTDI-DMO) and poly[9,10-bis(4-(dodecyloxy)phenyl)-2,6-anthracene-alt-5,5-(4′,7′-bis(2-thienyl)-2′,1′,3′-benzothiadiazole-5,6-N-octyl-dicarboxylic imide)] (PPADTBTDI-8) were synthesized in the present work by copolymerising the bis-boronate ester of 9,10-phenylsubstituted anthracene flanked by thienyl groups as electron-donor units with benzothiadiazole dicarboxylic imide (BTDI) as electron-acceptor units. Both polymers were synthesized in good yields via Suzuki polymerization Two different solubilizing alkyl chains were anchored to the BTDI units in order to investigate the impact upon their solubilities, mol. weights, optical and electrochem. properties, structural properties and thermal stability of the resulting polymers. Both polymers have comparable mol. weights and have a low optical band gap (Eg) of 1.66 eV. The polymers have low-lying HOMO (HOMO) levels of about -5.5 eV as well as the similar LUMO (LUMO) energy levels of -3.56 eV. Thermogravimetric analyses (TGA) of PPADTBTDI-DMO and PPADTBTDI-8 did not prove instability with decomposition temperatures at 354 and 313°C, resp. Powder X-ray diffraction (XRD) studies have shown that both polymers have an amorphous nature in the solid state, which could be used as electrolytes in optoelectronic devices.

Polymers (Basel, Switzerland) published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, HPLC of Formula: 52431-30-8.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Murad, Ary R. published the artcileFabrication of alternating copolymers based on cyclopentadithiophene-benzothiadiazole dicarboxylic imide with reduced optical band gap: synthesis, optical, electrochemical, thermal, and structural properties, Category: bromides-buliding-blocks, the publication is Polymers (Basel, Switzerland) (2021), 13(1), 63, database is CAplus and MEDLINE.

A series of alternating copolymers containing cyclopentadithiophene (CPDT) flanked by thienyl moieties as electron-donor units and benzothiadiazole dicarboxylic imide (BTDI) as electron-acceptor units were designed and synthesized for solar cell applications. Different solubilizing side chains, including 2-ethylhexyl chains and n-octyl chains were attached to CPDT units, whereas 3,7-dimethyloctyl chains and n-octyl chains were anchored to the BTDI moieties. The impact of these substituents on the solubilities, mol. weights, optical and electrochem. properties, and thermal and structural properties of the resulting polymers was investigated. PCPDTDTBTDI-EH, DMO was synthesized via Suzuki polymerization, whereas PCPDTDTBTDI-8, DMO, and PCPDTDTBTDI-EH, 8 were prepared through direct arylation polymerization PCPDTDTBTDI-8, DMO has the highest number average mol. weight (M_n = 17,400 g mol-1) among all polymers prepared The PCPDTDTBTDI-8, DMO and PCPDTDTBTDI-8, 8 which have n-octyl substituents on their CPDT units have comparable optical band gaps (E_g ∼ 1.3 eV), which are around 0.1 eV lower than PCPDTDTBTDI-EH, DMO analogs that have 2-ethylhexyl substituents on their CPDT units. The polymers have their HOMO levels between -5.10 and -5.22 eV with PCPDTDTBTDI-EH, DMO having the deepest HOMO (HOMO) energy level. The LUMO (LUMO) levels of the polymers are between -3.4 and -3.5 eV. All polymers exhibit good thermal stability with decomposition temperatures surpassing 350 °C. Powder X-ray diffraction (XRD) studies have shown that all polymers have the amorphous nature in solid state.

Polymers (Basel, Switzerland) published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, Category: bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Murad, Ary R. published the artcileInfluence of fluorine substitution on the optical, thermal, electrochemical and structural properties of carbazole-benzothiadiazole dicarboxylic imide alternate copolymers, Name: 2,5-Dibromo-3,4-dinitrothiophene, the publication is Polymers (Basel, Switzerland) (2020), 12(12), 2910, database is CAplus and MEDLINE.

In this work four novel donor-acceptor copolymers, PCDTBTDI-DMO, PCDTBTDI-8, P2F-CDTBTDI-DMO and P2F-CDTBTDI-8, were designed and synthesized via Suzuki polymerization The first two copolymers consist of 2,7-carbazole flanked by thienyl moieties as the electron donor unit and benzothiadiazole dicarboxylic imide (BTDI) as electron acceptor units. In the structures of P2F-CDTBTDI-DMO and P2F-CDTBTDI-8 copolymers, two fluorine atoms were incorporated at 3,6-positions of 2,7-carbazole to investigate the impact of fluorine upon the optoelectronic, structural and thermal properties of the resulting polymers. P2F-CDTBTDI-8 possesses the highest number average mol. weight (Mn = 24,200 g mol-1) among all the polymers synthesized. PCDTBTDI-DMO and PCDTBTDI-8 show identical optical band gaps of 1.76 eV. However, the optical band gaps of fluorinated copolymers are slightly higher than non-fluorinated counterparts. All polymers have deep-lying HOMO (HOMO) levels. Changing the alkyl chain substituents on BTDI moieties from linear n-octyl to branched 3,7-dimethyloctyl groups as well as substituting the two hydrogen atoms at 3,6-positions of carbazole unit by fluorine atoms has negligible impact on the HOMO levels of the polymers. Similarly, the LUMO (LUMO) energy levels are almost comparable for all polymers. Thermogravimetric anal. (TGA) has shown that all polymers have good thermal stability and also confirmed that the fluorinated copolymers have higher thermal stability relative to those non-fluorinated analogs. Powder X-ray diffraction (XRD) studies proved that all polymers have an amorphous nature in the solid state.

Polymers (Basel, Switzerland) published new progress about 52431-30-8. 52431-30-8 belongs to bromides-buliding-blocks, auxiliary class Liquid Crystal &OLED Materials, name is 2,5-Dibromo-3,4-dinitrothiophene, and the molecular formula is C4Br2N2O4S, Name: 2,5-Dibromo-3,4-dinitrothiophene.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Grosse, Aristid V. published the artcileThe alkylation of paraffins with olefins. The identification of the paraffins formed, Synthetic Route of 594-81-0, the publication is Journal of Organic Chemistry (1943), 438-47, database is CAplus.

The hexanes obtained by the reaction between Me₃CH and CH₂:CH₂ with BF₃ or AlCl₃ as catalyst are investigated and identified by converting them into Br and NO₂ derivatives and by the Raman spectrum. The hexane fractions consist chiefly of 90-70% Me₂CHCHMe₂ (I), 10-25% Me₂CHPr (II) and of less than 3% Me₃CEt (III). ETCHMeEt and n-hexane cannot be detected and may be present only in traces, if at all. Since I is the only hexane which gives a solid Br derivative on direct bromination, the hexane fraction is brominated in direct sunlight, giving Me₂CBr CBrMe₂ (IV). IV sublimes 165-75° without melting and m. 166-8° (decomposition) in a sealed tube. On further bromination, IV gives Me(BrCH₂)CBrCBr(CH₂Br)Me, m. 130-1°. When boiled with Zn in 95% EtOH, IV gives Me₂C:CMe₂, b₇₆₀ 72°, n²⁰_D 1.4155, which is converted by Thiele’s method (Ber. 27, 456(1894)) into Me₂C(NO)CClMe₂, m. 121°. Me₂CBrCHMe₂ (V), m. 24-5°, and Me₃CCBr₂Me, m. 191.5°, are not formed by direct bromination. The liquid bromides left after the separation of IV consist chiefly of monobromides, b₂₀₀ 75-85°, n²⁰_D 1.45, which are free from V. Nitration of the hexane fraction by boiling 20 cc. with 60 cc. 38% HNO₃ for 6 hrs. gives Me₂C(NO₂)C(NO₂)₂Et, colorless plates or needles, m. 96°, indicating the presence of II in the hexane mixture The presence of III was first observed when a fraction, b₇₆₀ 49.2-9.9°, d²⁰₄ 0.6492, n²⁰_D 1.3689, was obtained. Treatment of this fraction with 38% HNO₃ at 120° and distillation give 3-nitro-2,2-dimethylbutane, b₇₆₀ 168°. It dissolves completely in 5% EtONa in EtOH, remains in solution on addition of an equal volume of H₂O and is precipitated from this solution by CO₂ as an oil. For the results of the Raman spectrum, see C. A. 34, 3205.2. The reactions taking place between Me₃CH and CH₂:CH₂ in the presence of catalysts are briefly discussed.

Journal of Organic Chemistry published new progress about 594-81-0. 594-81-0 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 2,3-Dibromo-2,3-dimethylbutane, and the molecular formula is C6H12Br2, Synthetic Route of 594-81-0.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Tsuchiya, Motoki published the artcileSynthesis of Twisted Anthracenes: Induction of Twist Chirality by the Planar Chiral [2.2]Paracyclophane, COA of Formula: C12H25Br, the publication is Chemistry – An Asian Journal (2022), 17(15), e202200418, database is CAplus and MEDLINE.

Planar chiral [2.2]paracyclophane was employed as chiral scaffolds to twist an anthracene ring by tethering at its 1- and 8-positions; thus, twist chirality was induced in the anthracene moiety. The chiroptical properties of the resulting mol. I, including CD (CD) and circularly polarized luminescence (CPL), were found to be derived from the twist chirality. An analogous mol. II bearing long alkyl chains was a viscous liquid at ambient temperature, and its liquid film exhibited good CD and CPL profiles. Theor. studies were carried out to determine the origin of these properties in the ground and excited states, which reproduced well the exptl. results.

Chemistry – An Asian Journal published new progress about 143-15-7. 143-15-7 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 1-Bromododecane, and the molecular formula is C8H6ClN, COA of Formula: C12H25Br.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Ito, Akihiro published the artcileFacile Synthesis, Crystal Structures, and High-Spin Cationic States of All-para-Brominated Oligo(N-phenyl-m-aniline)s, Related Products of bromides-buliding-blocks, the publication is Journal of Organic Chemistry (2002), 67(2), 491-498, database is CAplus and MEDLINE.

Syntheses of brominated oligoanilines I and II were achieved in a one-pot procedure from the parent nonbrominated oligomers and benzyltrimethylammonium tribromide [(BTMA)Br₃]. An X-ray crystallog. anal. revealed that II has a U-shaped structure, suggesting that the analogous polymer easily adopts helical structures. Furthermore, the redox properties were investigated by the UV-vis and EPR measurements. It was confirmed that the both I and II can be oxidized into the dications I²⁺ and II²⁺ with triplet spin-multiplicity.

Journal of Organic Chemistry published new progress about 111865-47-5. 111865-47-5 belongs to bromides-buliding-blocks, auxiliary class Benzenes, name is Mono(N,N,N-trimethyl-1-phenylmethanaminium) tribromide, and the molecular formula is C10H16Br3N, Related Products of bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Shames, Alexander I. published the artcileAssessing the outdoor photochemical stability of conjugated polymers by EPR spectroscopy, Quality Control of 303734-52-3, the publication is Journal of Materials Chemistry A: Materials for Energy and Sustainability (2016), 4(34), 13166-13170, database is CAplus.

We report the first outdoor study of the intrinsic photochem. stability of a series of conjugated polymers encapsulated in an inert atm. and exposed to natural sunlight illumination conditions in the Negev Desert. The photoinduced aging effects resulting in the modification of the chem. structures of the materials and the appearance of persistent radical species in the samples were revealed by EPR spectroscopy. Comparing the degradation profiles normalized to the total number of absorbed photons allowed us to establish some correlations between the chem. structures of polymers (and even particular building blocks) and their photostability. Our approach may be widely used for the facile screening of many existing conjugated polymers with respect to their intrinsic photostability under outdoor solar conditions as well as for the elaboration of guidelines for designing novel promising materials for stable and efficient organic photovoltaics.

Journal of Materials Chemistry A: Materials for Energy and Sustainability published new progress about 303734-52-3. 303734-52-3 belongs to bromides-buliding-blocks, auxiliary class Thiophene,Bromide, name is 2-Bromo-3-(2-ethylhexyl)thiophene, and the molecular formula is C14H22O2, Quality Control of 303734-52-3.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary