Month: November 2022

Singh, Pashupati Prasad published the artcileQuantitative structure activity relationship of inhibitors of glycolic acid oxidase, Application of 2-(4-(tert-Butyl)phenoxy)acetic acid, the publication is Medicinal Chemistry: An Indian Journal (2006), 2(1), 1-15, database is CAplus.

In order to avoid trial and error method in selecting a suitable drug, QSAR methods have provided a rational basis to the design of enzyme inhibitors. 90 Derivatives of enzyme inhibitors, whose inhibitory potencies in term of PI₅₀ are reported, have been used as study material for QSAR study. These derivatives are divided into five groups: (1) substituted glycolic acids, (2) substituted oxyacetic acids, (3) substituted glyoxylic acids, (4) substituted-3-hydroxy-1H pyrrole-2,5-diones derivatives, (5) 4-heterocyclic substituted 3-hydroxy-1H-pyrrole-2,5-diones derivatives The QSAR study and MLR anal. have been collectively made, because the potency is reported in one unit and the target enzyme glycolic acid oxidase (GAO) is common to all. The study has been made with the help of seven descriptors in different combinations: (1) Heat of formation (¦¤H_f), (2) HOMO energy (3) LUMO energy, (4) Absolute hardness (¦Ç) (5) Mol. weight (MW), (6) Electronegativity (¦Ö) (7) Total energy (TE). This is perhaps for the first time when inhibitory potency has been related with quantum mech. parameters, without any significance to structure of compounds The values of descriptors have been obtained with the help of PC MODEL software using the semiempirical PM3 Hamiltonian. 32 Multi linear regression models using different combinations of descriptors have been developed using the project leader program associated with CAChe software. The predicted activity is close to the observed activity and the correlation coefficient is above 0.80. The best QSAR models are obtained by MLR anal. using the combinations, (i) heat of formation, mol. weight and electronegativity, (ii) mol. wight, total energy and electronegativity.

Medicinal Chemistry: An Indian Journal published new progress about 1798-04-5. 1798-04-5 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 2-(4-(tert-Butyl)phenoxy)acetic acid, and the molecular formula is C22H21N3O3S, Application of 2-(4-(tert-Butyl)phenoxy)acetic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Sharma, Pankaj published the artcileEffect of sulfamic acid on 1,3-dipolar cycloaddition reaction: mechanistic studies and synthesis of 4-aryl-NH-1,2,3-triazoles from nitroolefins, Recommanded Product: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, the publication is Journal of the Brazilian Chemical Society (2017), 28(4), 589-597, database is CAplus.

A facile and new metal-free 1,3-dipolar cycloaddition reaction for the synthesis of 4-aryl-NH-1,2,3-triazoles, e.g., I from nitroolefins, e.g., 3-nitro-2-phenyl-2H-1-benzopyran and NaN₃ employing NH₂SO₃H has been developed. Sulfamic acid proved to be an efficient additive in this transformation by inhibiting the formation of triaryl benzene. Mechanistic aspects and key intermediates associated with this transformation have also been characterized by online monitoring of the reaction using electrospray ionization tandem mass spectrometry method (ESI-MS/MS). The protocol emphasizes broad substrate scope for many functionalities, simple reaction conditions such as stability to open air, less reaction time, easy work-up, eco-friendly and with good to excellent yields.

Journal of the Brazilian Chemical Society published new progress about 4230-93-7. 4230-93-7 belongs to catalysis-chemistry, auxiliary class Alkenyl,Nitro Compound,Benzene,Ether, name is 1,2-Dimethoxy-4-(2-nitrovinyl)benzene, and the molecular formula is C15H12O6, Recommanded Product: 1,2-Dimethoxy-4-(2-nitrovinyl)benzene.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kumar, Jagdeep published the artcileAntioxidant properties of ethenyl indole: DPPH assay and TDDFT studies, Computed Properties of 104-03-0, the publication is New Journal of Chemistry (2020), 44(21), 8960-8970, database is CAplus.

A series of ethenyl indoles (e.g. 3-(4-substituted phenylethenyl-E)-N-H-indole) with various donor or acceptor substituents have been synthesized and their antioxidant properties have been studied. Ethenyl indoles exhibit antioxidant activity in a substituent dependent manner. Ethenyls bearing strong electron withdrawing substituents show weak or no antioxidant activity, whereas ethenyls with electron donating substituents exhibit antioxidant properties comparable to vitamin E. It can be seen from a plot of the percentage of inhibition vs. the antioxidant concentration, that the hydroxy substituted ethenyl indole exhibits good antioxidant properties (50% inhibition concentration (IC₅₀) ? 24¦ÌM) as compared to the other ethenyls (IC₅₀: 30-63¦ÌM) and that it is comparable to vitamin E (IC₅₀ ? 26¦ÌM). The results are also supported by the computational data obtained through time dependent d. functional theory (TDDFT) calculations From the TDDFT and antioxidant study, it was shown that there is a correlation between the HOMO-LUMO energy, the ground state dipole moment, optical band gap, bond dissociation enthalpy and the ionization potential of the ethenyls with the antioxidant properties. A possible hydrogen and/or electron and proton transfer mechanism is suggested for the quenching of the free radical.

New Journal of Chemistry published new progress about 104-03-0. 104-03-0 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Carboxylic acid,Benzene, name is 4-Nitrophenylacetic acid, and the molecular formula is C8H7NO4, Computed Properties of 104-03-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Kumar, Jagdeep published the artcileOptical properties of 3-substituted indoles, Recommanded Product: 4-Nitrophenylacetic acid, the publication is RSC Advances (2020), 10(47), 28213-28224, database is CAplus and MEDLINE.

The optical properties of various donor or acceptor p-Ph substituted ethenyl indoles I (R = H, OH, Cl, etc.; R¹ = H, Et, acetyl, benzenesulfonyl) were studied in solvents of varying polarity using absorption, fluorescence and TDDFT methods. Ethenyl indole exhibits non-linear optical properties (NLO) in a substituent dependent manner. Compound with a strong electron-attracting substituent-, shows large NLO properties with charge transfer behavior, whereas ethenyls with moderate electron withdrawing or electron donating substituent exhibit lower NLO properties with non polar excited state. A highly dipolar excited state for p-nitro Ph substituted ethenyl indoles (¦Ì_e: 18.2-27.1 debye; ¦¤_¦Ì: 9.4-17.8 debye) is observed as compared to other ethenyls (¦Ì_e: 6.6-9.5 debye; ¦¤_¦Ì: 4.2-6.2 debye). From TDDFT study, it is shown that the HOMO-LUMO energy of ethenyl is increased with increasing the electron donating ability of the p-Ph substitution. The optical band gap of ethenyl I (R = R¹ = H, II) without substitution, is decreased upon p-Ph substitution either with an electron withdrawing (Cl, NO₂) or an electron donating (OCH₃, OH, NH₂) substituent. The compound with a strong electron accepting, p-nitrophenyl ethenyl indole I (R = NO₂, R¹ = H, III) shows 12 times better NLO response as compared to the reference ethenyl indole II (¦Â: III: 115 x 10^-30 esu^-1 cm⁵, II: 9 x 10^-30 esu^-1 cm⁵). Ethenyls I (R = Cl, H, OMe, OH, NH₂; R¹ = H) bearing a weak or moderately electron withdrawing or electron accepting substituent, exhibit lower NLO response. The ¦Â of ethenyl is increased with increasing the order of electron withdrawing nature of Ph ring. Overall, a correlation of ¦Â with the optical band gap, ground state dipole moment, % of charge transfer in the ground and excited state is found.

RSC Advances published new progress about 104-03-0. 104-03-0 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Carboxylic acid,Benzene, name is 4-Nitrophenylacetic acid, and the molecular formula is C8H7NO4, Recommanded Product: 4-Nitrophenylacetic acid.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Gusain, Anamika published the artcileAntiradical Properties of trans-2-(4-substituted-styryl)-thiophene, HPLC of Formula: 104-03-0, the publication is Journal of Fluorescence (2021), 31(1), 51-61, database is CAplus and MEDLINE.

2-Substituted thiophene compounds with electron donating and electron withdrawing p-Ph substitution were synthesized and studied their radical scavenging properties using DPPH assay and DFT method. It is shown that p-hydroxy and p-amino Ph substituted compound exhibit radical scavenging activity. From DFT and radical scavenging studies, a correlation between IC50 with the bond dissociation enthalpy, proton affinity, ground state dipole moment and optical band gap of compound is found. Compounds 1-3 with electron withdrawing substituent (NO₂, CN, Cl) do not show any radical scavenging properties, whereas compounds 6-7 with electron donating substituent (OH, NH₂) show antiradical properties. Further, the antiradical activity is reduced drastically by replacing the -OH and -NH₂ with methoxy and -N-alkylating group resp. in 6 and 7. The compound with p-hydroxy Ph substitution, exhibits stronger antiradical activity as compared to the p-amino Ph substitution due to smaller O-H bond dissociation energy as compared to the N-H bond. From DPPH and DFT studies, it is suggested that the radical scavenging activity in 2-substituted thiophene is occurred through proton transfer mechanism. The other possible SET, SPLET mechanisms are also corroborated.

Journal of Fluorescence published new progress about 104-03-0. 104-03-0 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Carboxylic acid,Benzene, name is 4-Nitrophenylacetic acid, and the molecular formula is C8H7NO4, HPLC of Formula: 104-03-0.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Huang, Chi Yen published the artcileFast-response liquid crystal lens with doping of organic N-benzyl-2-methyl-4-nitroaniline, Name: N-Benzyl-2-methyl-4-nitroaniline, the publication is Optics Express (2020), 28(7), 390001, database is CAplus and MEDLINE.

In this study, a large-aperture hole-patterned liquid crystal (LHLC) lens was prepared from a mixture of nematic liquid crystal (NLC, E7) and organic material (N-benzyl-2-methyl-4-nitroaniline, BNA). The electro-optic properties of doped and undoped samples were measured, compared, and analyzed. The doped sample exhibited a response time that was ~6 times faster than that of the undoped sample because BNA doping decreased the rotational viscosity of the NLC. BNA dopant effectively suppressed the RMS error of LHLC lens addressed at the high voltage. Furthermore, the BNA dopant revealed a considerable absorbance for short wavelengths (< 450 nm), automatically providing the LHLC lens with a blue light filtering function for ophthalmic applications.

Optics Express published new progress about 201157-13-3. 201157-13-3 belongs to catalysis-chemistry, auxiliary class Nitro Compound,Amine,Benzene, name is N-Benzyl-2-methyl-4-nitroaniline, and the molecular formula is C14H14N2O2, Name: N-Benzyl-2-methyl-4-nitroaniline.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Thakral, Sumit published the artcile2′-Aryl-2,5′-bibenzoxazoles: Synthesis, crystal structure and evaluation of cytotoxicity against cervical (HeLa) and liver (HepG2) cancer cell lines, Related Products of catalysis-chemistry, the publication is Journal of Molecular Structure (2022), 133386, database is CAplus.

A library of twenty-four 2′-aryl-2,5′-bibenzoxazoles I [R¹ = H, Me, OH; R² = H, Me; R³ = H, Me, F, Cl, Br; R⁴ = H, Me; R⁵ = H, Cl] had been synthesized from 2-arylbenzoxazole-5-carboxylic acids which in turn were obtained by hydrolysis of Me 2-arylbenzoxazole-5-carboxylates in excellent yields. These carboxylates were prepared form Me 3-amino-4-hydroxybenzoate and readily available various benzoic acids. The bibenzoxazoles were characterized using NMR, FT-IR and HRMS techniques and the structure of compound I [R¹ = OH; R² = R³ = R⁴ = R⁵ = H] was established by X-ray crystallog. All the synthesized compounds were screened for cytotoxicity (in vitro) against cervical cancer (HeLa) and hepato-carcinoma (HepG2) cell lines and non-cancerous (HEK293) cell line. Compounds, I [R¹ = H, Me, OH; R² = H, Me; R³ = H, F, Br; R⁴ = R⁵ = H] showed good activity against HeLa cancer lines having the IC₅₀ values 4.787, 9.611 and 10.68¦ÌM, resp.

Journal of Molecular Structure published new progress about 118-90-1. 118-90-1 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Natural product, name is 2-Methylbenzoic acid, and the molecular formula is C11H22N2O4, Related Products of catalysis-chemistry.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Purohit, Shriram S. published the artcileSynthesis of novel oxazolidinedione derivatives by using different methods, Safety of Tetraethylammonium hydrogencarbonate, the publication is All Results Journal: Chem (2014), 5(1), 1-11, 12 pp., database is CAplus.

The synthesis of oxazolidine-2,4-diones using tetra-Et ammonium hydrogen carbonate (TEAHC) is reported. Synthesis by using TEAHC did not give proper results due to the requirement of extremely anhydrous conditions of all reactants, solvents and the reaction environment. Though all solvents and reactants used were rigorously dried, the results were not repetitive as mentioned in the previous literatures, specifically in-vacuo conditions. Oxalyl chloride is also used to synthesize oxazolidine-4,5-diones but even in extremely dry conditions of all reactants and the solvents, the prominent peaks were not observed in the final products.

All Results Journal: Chem published new progress about 17351-61-0. 17351-61-0 belongs to catalysis-chemistry, auxiliary class Phase Transfer Catalyst, name is Tetraethylammonium hydrogencarbonate, and the molecular formula is C9H21NO3, Safety of Tetraethylammonium hydrogencarbonate.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Huy, Bui The published the artcileControllable synthesis of thiol-capped CdTe nanoparticles for optical sensing of triethylenetetramine dihydrochloride, Application of N1,N1′-(Ethane-1,2-diyl)bis(ethane-1,2-diamine) dihydrochloride, the publication is Journal of Nanoscience and Nanotechnology (2014), 14(10), 7662-7667, database is CAplus and MEDLINE.

Highly luminescent CdTe quantum dots (QDs) were synthesized through a co-precipitation route in aqueous salt solutions using different thiols as stabilizers. The synthetic procedure was simple, efficient, and stable. It could also allow controlling the emission wavelength by varying the exptl. conditions such as reaction time and pH values. The strong luminescence of the QDs was observed under UV-excitation and emission colors could be adjusted. The interaction between CdTe QDs and triethylenetetramine dihydrochloride (TETA) which is a candidate treatment for diabetic cardiovascular complication was investigated by fluorescence spectroscopy. Based on the quenching effect on CdTe photoluminescence intensity by TETA, a simple assay system for analyzing the content of TETA in aqueous samples was developed. The linearity was maintained in the range of 0.2 ¦ÌM to 1.2 ¦ÌM (R² = 0.994) with a limit of detection (LOD; S/N = 3) at 28 nM. The results showed that CdTe QDs capped with diverse thiols has a potential for the quant. anal. of TETA in urine samples.

Journal of Nanoscience and Nanotechnology published new progress about 38260-01-4. 38260-01-4 belongs to catalysis-chemistry, auxiliary class Chelating Agents, name is N1,N1′-(Ethane-1,2-diyl)bis(ethane-1,2-diamine) dihydrochloride, and the molecular formula is C6H20Cl2N4, Application of N1,N1′-(Ethane-1,2-diyl)bis(ethane-1,2-diamine) dihydrochloride.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia

Al-Awadi, Nouria A. published the artcileKinetics and mechanism of thermal gas-phase elimination of 2-aryloxyacetic acid, Synthetic Route of 1798-04-5, the publication is International Journal of Chemical Kinetics (2001), 33(10), 612-616, database is CAplus.

Rates of thermal gas-phase elimination of eleven 2-aryloxyacetic acid have been measured over a 45¡ãC temperature range for each compound Hammett correlation of the present kinetic data with the literature ¦Ò⁰ values of the given substituents gave a reaction ¦Ñ constant of 0.69 at 600 K; this is more than that for the gas-phase elimination parameter of 2-aryloxypropanoic acid (¦Ñ = 0.26) and consistent with a transition state with some charge separation, suggesting a partial formation of carbocation. The implications of this observation for the thermal gas-phase elimination of ¦Á-aryloxycarboxylic acids are considered.

International Journal of Chemical Kinetics published new progress about 1798-04-5. 1798-04-5 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 2-(4-(tert-Butyl)phenoxy)acetic acid, and the molecular formula is C12H16O3, Synthetic Route of 1798-04-5.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia