Tag: M.W=150-200

Jansa, Josef published the artcileImidazo[1,2-c]pyrimidin-5(6H)-one inhibitors of CDK2: Synthesis, kinase inhibition and co-crystal structure, Recommanded Product: 2-Chloro-4-hydroxyphenylboronic acid, the publication is European Journal of Medicinal Chemistry (2021), 113309, database is CAplus and MEDLINE.

Pharmacol. inhibition of cyclin-dependent kinases has emerged as a possible treatment option for various cancer types. Authors recently identified substituted imidazo[1,2-c]pyrimidin-5(6H)-ones as inhibitors of cyclin-dependent kinase 2 (CDK2). Here, the synthesis of derivatives modified at positions 2, 3, 6 or 8 prepared using Suzuki-Miyaura cross-coupling, halogenation, Dimroth-type rearrangement and alkylation as the main synthetic methods was reported. The compounds displayed micro- to submicromolar inhibition of CDK2/cyclin E activity. Binding of the most potent compound I to CDK2 was determined using isothermal titration calorimetry. The co-crystal structure of I in complex with fully active CDK2 was solved, revealing the binding mode of I in the ATP pocket and a hydrogen bonding interaction with hinge region residue Leu83. Evaluation against leukemia cell lines revealed low cytotoxicity, which is in line with the high selectivity towards CDK2. This study demonstrates that substituted imidazo[1,2-c]pyrimidines can be exploited for future kinase inhibitor development.

European Journal of Medicinal Chemistry published new progress about 766549-26-2. 766549-26-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Phenol,Boronic Acids,Boronic acid and ester, name is 2-Chloro-4-hydroxyphenylboronic acid, and the molecular formula is C6H6BClO3, Recommanded Product: 2-Chloro-4-hydroxyphenylboronic acid.

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

Grob, Cyril A. published the artcilePolar effects. Part II. The transmission of polar effects, Application of 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, the publication is Helvetica Chimica Acta (1977), 60(2), 391-9, database is CAplus.

Comparison of pKa values for the ammonia acids Me3N+(CH2)nCO2H ClO4- (n = 1, 2, 3), I (R = 2-, 3-, 4-CO2H), and II (same R) with the pKa values for the homomorphous acids Me3C(CH2)nCO2H (n = 1, 2, 3), III (R = 2-, 3-, 4-CO2H) and IV (same R) permits an evaluation of the steric effect of the Me3N+ group. The pKa values, corrected for the steric effect, correlate with the reciprocal distance between the pos. N atom and the dissociable proton. Thus, the acidity of these acids is determined by the field effect, not the inductive effect, of the Me3N+ groups.

Helvetica Chimica Acta published new progress about 6249-56-5. 6249-56-5 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst,Inhibitor,Natural product, name is 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, and the molecular formula is C7H16ClNO2, Application of 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride.

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

Sun, Chunyan published the artcileA high-performance liquid chromatography-tandem mass spectrometry method for the quantitative determination of four genotoxic impurities in gefitinib, Application In Synthesis of 350-30-1, the publication is Sepu (2019), 37(12), 1297-1304, database is CAplus and MEDLINE.

In this work, a method for the determination of the amounts of the four genotoxic impurities in gefitinib has been developed. A simple and sensitive high-performance liquid chromatog.-tandem mass spectrometry (HPLC-MS/MS) approach has been developed, optimized, and validated. The genotoxic impurities were 3-chloro-4-fluoroaniline, 3,4-difluoroaniline, 3-fluoro-4-chloroaniline,and 3,4-dichloroaniline. Separation was achieved on an Inertsil ODS-3 column (100 mm×3.0 mm, 3 μm). The column temperature was 40°C, and the running time was 12 min. A triple quadrupole mass detector with pos. electrospray ionization in the multiple reaction monitoring (MRM) mode was applied. The method was validated in terms of its specificity, linearity, precision, accuracy, stability, and robustness. The correlation coefficient of each impurity was higher than 0.999 in the range of 0.6-96.0 μg/L. The limits of detection (LODs) and limits of quantity (LOQs) were in the ranges of 0.2-2.0 μg/L and 0.6-6.0 μg/L, resp. The recoveries of all impurities at 6, 30, and 60 μg/L were within 91.0%-98.5%. All impurities were stable within 2 h. After detection, only 3-chloro-4-fluoroaniline was detected in the batch number 16052301 and R16052501-1 gefitinib samples, but its concentration was below the impurity limit (6 mg/L). This method is simple, reliable, and suitable for the determination of four genotoxic impurities in gefitinib. It can be further applied as a reference for quality control.

Sepu published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C19H14Cl2, Application In Synthesis of 350-30-1.

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

Xu, Weifeng published the artcileAbscisic acid accumulation modulates auxin transport in the root tip to enhance proton secretion for maintaining root growth under moderate water stress, Related Products of chlorides-buliding-blocks, the publication is New Phytologist (2013), 197(1), 139-150, database is CAplus and MEDLINE.

Summary : Maintenance of root growth is essential for plant adaptation to soil drying. Here, we tested the hypothesis that auxin transport is involved in mediating ABA’s modulation by activating proton secretion in the root tip to maintain root growth under moderate water stress. Rice and Arabidopsis plants were raised under a hydroponic system and subjected to moderate water stress (-0.47 MPa) with polyethylene glycol (PEG). ABA accumulation, auxin transport and plasma membrane H+-ATPase activity at the root tip were monitored in addition to the primary root elongation and root hair d. We found that moderate water stress increases ABA accumulation and auxin transport in the root apex. Addnl., ABA modulation is involved in the regulation of auxin transport in the root tip. The transported auxin activates the plasma membrane H+-ATPase to release more protons along the root tip in its adaptation to moderate water stress. The proton secretion in the root tip is essential in maintaining or promoting primary root elongation and root hair development under moderate water stress. These results suggest that ABA accumulation modulates auxin transport in the root tip, which enhances proton secretion for maintaining root growth under moderate water stress.

New Phytologist published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C14H10O4, Related Products of chlorides-buliding-blocks.

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

Dai, Yihu published the artcileCobalt in N-doped carbon matrix catalyst for chemoselective hydrogenation of nitroarenes, HPLC of Formula: 350-30-1, the publication is Applied Catalysis, A: General (2019), 158-166, database is CAplus.

Anilines as important intermediates for both organic synthesis and industrial manufactory are densely substituted with a variety of functional moieties, and the transformation of nitroarenes into corresponding anilines requires catalytically selective hydrogenation catalyst. Herein, we describe a simple pyrolysis strategy to prepare cobalt catalysts in nitrogen-doped carbon matrix applied in the selective hydrogenation of nitroarenes with mol. hydrogen. The Co/NC catalysts are obtained through thermal treatment of mixed precursors of cobalt phthalocyanine and melamine. The surface-modified Co particles with Co₃O₄ and CoNx sites are surrounded by N-doped carbon layers according to a series of structural characterization results. These Co/NC catalysts are capable of efficiently selective hydrogenation of nitrobenzene and various substituted nitroarenes into corresponding anilines under relatively mild reaction conditions. The optimal catalytic hydrogenation performance is contributed to the fast rate of H₂ dissociated activation on the CoN_x active sites and the facile adsorption of the reactant substances, which is verified by the isotopic H₂-D₂ exchange experiments, reactant adsorption and the ORR reaction tests. Furthermore, the heterogeneous Co/NC catalyst is highly stable without the Co leaching and deactivation issues during the recycling reaction runs.

Applied Catalysis, A: General published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, HPLC of Formula: 350-30-1.

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

Yan, Dingyuan published the artcileSynthesis of Benzofurans and Benzoxazoles through a [3,3]-Sigmatropic Rearrangement: O-NHAc as a Multitasking Functional Group, Quality Control of 209919-30-2, the publication is Organic Process Research & Development (2019), 23(8), 1646-1653, database is CAplus.

The synthesis of heterocycles relies heavily on diverse sigmatropic rearrangements triggered by the cleavage of X-Y (X, Y = C, O, N, S, I) bonds. However, a unified rearrangement approach for constructing heterocyclic libraries is highly desirable. Encouraged by computational anal. of [3,3]-sigmatropic rearrangements, we can now rapidly synthesize oxa-heterocycles by treating N-phenoxyacetamides (Ph-ONHAc) with compounds containing an sp-hybridized carbon. The generality of the process is illustrated by the late-stage diversification of natural products, including estrone and an approved drug. A combination of exptl. and computational studies revealed that the reactions proceed through a facile Claisen-like [3,3]-sigmatropic rearrangement/annulation process.

Organic Process Research & Development published new progress about 209919-30-2. 209919-30-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is 4-Chloro-2-methylphenylboronic acid, and the molecular formula is C12H14O2, Quality Control of 209919-30-2.

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

Pan, Yong published the artcileA novel method for predicting the flash points of organosilicon compounds from molecular structures, Application of Dichloro(hexyl)(methyl)silane, the publication is Fire and Materials (2013), 37(2), 130-139, database is CAplus.

A quant. structure-property relationship (QSPR) study was performed to develop math. models to predict the flash point (FP) of organosilicon compounds from their mol. structures. Various types of mol. descriptors were calculated to represent the organosilicon compound mol. structures, e.g., topol., charge, and geometric descriptors. A genetic algorithm in conjunction with multiple linear regression (GA-MLR) was used to a select an optimal subset of descriptors which significantly contribute to overall FP properties. The model providing the best results was a 5-variable, multi-linear model, which displayed high prediction ability when obtained root mean square and average absolute errors for the external test set were 14.11 and 11.1° K, resp. The model was further compared with other previously published methods. Results indicated the superiority of the developed model, showing it can effectively predict organosilicon compound FP with only mol. structure knowledge. This study provides a new method to predict organosilicon compound FP for engineering fields. Copyright © 2012 John Wiley & Sons, Ltd.

Fire and Materials published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, Application of Dichloro(hexyl)(methyl)silane.

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

Pan, Yong published the artcilePredicting the Net Heat of Combustion of Organosilicon Compounds from Molecular Structures, Application In Synthesis of 14799-94-1, the publication is Industrial & Engineering Chemistry Research (2012), 51(40), 13274-13281, database is CAplus.

The net heat of combustion is a most important property of flammable substances which can be used to estimate potential fire hazards of chems. once they ignite and burn. This work proposed a quant. structure-property relationship model to predict the net heat of combustion of 308 organosilicon compounds knowing only their mol. structures. Various types of mol. descriptors (topol., charge, geometry) were calculated to represent the organosilicon compound mol. structures. A genetic algorithm in conjunction with multiple linear regression was used to select an optimal descriptor subset which significantly contributed to the overall net heat of combustion property. The best resultant model was a 3-variable, multi-linear model, with root-mean-square and average absolute errors for the external test set of 176.8 and 111.2 kJ/mol, resp. The model was also validated to check its stability and predictive capability. Results showed this model was a valid, predictive model, and provides a new way to predict the net heat of combustion of organosilicon compounds for engineering applications.

Industrial & Engineering Chemistry Research published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, Application In Synthesis of 14799-94-1.

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

Tan, Yi published the artcileSynthesis and antifungal activity of novel chiral indole analogues, Name: 2-Chloroisonicotinic acid, the publication is Natural Product Research, database is CAplus and MEDLINE.

Starting from L-tryptophan, 19 new N-substituted chiral indole analogs were synthesized. The prepared compounds were evaluated for biol. activity against Sclerotinia sclerotiorum, Alternaria solani, Verticillium dahliae, Colletotrichum orbiculare, Cytospora juglandis and Curvularia lunata. The preliminary bioassays showed that most of the synthesized compounds exhibited fungicidal activity. Compound in particular exhibited significant antifungal activity against Verticillium dahliae and Sclerotinia sclerotiorum, with the MIC value of 1.95 μg mL-1. Compound also showed excellent activity against six plant pathogen fungi, and was identified as the most active on the biol. assays, and will be studied further.

Natural Product Research published new progress about 6313-54-8. 6313-54-8 belongs to chlorides-buliding-blocks, auxiliary class Pyridine,Chloride,Carboxylic acid, name is 2-Chloroisonicotinic acid, and the molecular formula is C20H12N2O2, Name: 2-Chloroisonicotinic acid.

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

Peng, Liang published the artcileSurrogate based accurate quantification of endogenous acetylcholine in murine brain by hydrophilic interaction liquid chromatography-tandem mass spectrometry, Name: 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, the publication is Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences (2011), 879(32), 3927-3931, database is CAplus and MEDLINE.

Cholinergic dysfunction is known as a hallmark feature of Alzheimer’s disease (AD). Measurement of endogenous acetylcholine (ACh) in specific brain regions is important in understanding the pathol. of AD and in designing and evaluating novel cholinomimetic agents for the treatment of AD. Since ACh is an endogenous neurotransmitter, there is no real blank matrix available to construct standard curves. It has been a challenging task to determine ACh in complex brain matrixes. To overcome these difficulties, we employed a surrogate analyte strategy using ACh-d₄ instead of ACh to generate calibration curves and Ch-d₉ as internal standard (IS). The brain samples were deproteinized by acetonitrile with IS. Analytes and IS were separated by a HILIC column with the mobile phase composed of 20 mM ammonium formate in water-acetonitrile (30:70, volume/volume, adjusted to pH 3.0 with formic acid) and monitored in multiple reaction monitoring (MRM) mode using a pos. electrospray source. The concentrations of endogenous ACh were calculated based on the peak area ratio of the analyte to the IS using a regression equation for the corresponding surrogate standard (ACh-d₄). The lower limit of detection was 0.2 ng/mL and linearity was maintained over the range of 10-1000 ng/mL. Compared to other currently available methods, this approach offers improved accuracy and precision for efficient anal. of ACh. The proposed method was proved successfully by evaluating the action of typical acetylcholinesterase inhibitor huperzine A in senescence accelerated mouse prone 8 (SAMP8).

Journal of Chromatography B: Analytical Technologies in the Biomedical and Life Sciences published new progress about 6249-56-5. 6249-56-5 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst,Inhibitor,Natural product, name is 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, and the molecular formula is C7H16ClNO2, Name: 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride.

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