39757-29-4

Basic information

• Product Name: METHYL 4-(4-METHYLPHENYL)-2,4-DIOXOBUTANOATE
• Synonyms: Methyl 4-Methyl-a,g-dioxo-benzenebutanoate;2,4-diketo-4-(4-methylphenyl)butyric acid methyl ester;4-(4-methylphenyl)-2,4-dioxobutanoic acid methyl ester;2,4-Dioxo-4-p-tolyl-butyric acid methyl ester
• CAS NO: 39757-29-4
• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.23
• Mol File: 39757-29-4.mol
• Article Data: 8

Chemical Properties

• Appearance: /
• Storage Temp.: 2-8°C
• CAS DataBase Reference: METHYL 4-(4-METHYLPHENYL)-2,4-DIOXOBUTANOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 4-(4-METHYLPHENYL)-2,4-DIOXOBUTANOATE(39757-29-4)
• EPA Substance Registry System: METHYL 4-(4-METHYLPHENYL)-2,4-DIOXOBUTANOATE(39757-29-4)

Safety Data

• Hazardous Substances Data: 39757-29-4(Hazardous Substances Data)

Usage

General Description

Methyl 4-(4-methylphenyl)-2,4-dioxobutanoate is a chemical compound that belongs to the class of organic compounds known as phenylpropanoids and polyketides. These are organic compounds containing a phenylpropanoid unit, which is a structure characterized by the presence of a phenyl group substituted at the second position by a propene moiety. In its pure form, this chemical exists as a white crystalline solid that is not soluble in water. Though its exact properties and uses aren't widely documented, similar compounds are often used in the production of pharmaceuticals, specialty chemicals, and other industrial applications. Predictive models also suggest potential reactivity toward skin, eyes, and lungs. Its toxicity levels have not been thoroughly studied.

InChI:InChI=1/C12H12O4/c1-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3

Upstream product

• 7647-01-0 hydrogenchloride 
• 67-56-1 methanol 
• 7732-18-5 water 
• 553-90-2 Dimethyl oxalate 
• 122-00-9 para-methylacetophenone 
• 95-92-1 oxalic acid diethyl ester 

Downstream Products

• 55558-81-1 4-(4-methylphenyl)-2,4-dioxobutanoic acid 
• 66155-97-3 3-Chloro-2,4-dioxo-4-p-tolyl-butyric acid methyl ester 
• 64393-85-7 2-(2-oxo-2-p-tolyl-ethyl)-2,3-dihydro-benzothiazole-2-carboxylic acid methyl ester 
• 125103-80-2 2-Oxo-3-[2-oxo-2-p-tolyl-eth-(E)-ylidene]-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile 
• 78051-27-1 benzoylhydrazone of methyl 4-(p-methylphenyl)-2,4-dioxobutyrate 
• 152034-49-6 (Z)-3-(2-oxo-2-(p-tolyl)ethylidene)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-one 
• 887250-17-1 (Z)-3-(4-methylphenacylidene)-1-phenyl-1,2,3,4-tetrahydroquinoxalin-2-one 
• 98-86-2 acetophenone 
• 352547-72-9 2-hydroxy-4-oxo-4-phenyl-butyric acid methyl ester 
• 14274-07-8 methyl 3-benzoylacrylate 
• 108784-16-3 3-Hydrazono-4-(4-methyl-benzoyl)-1,5-diphenyl-pyrrolidin-2-one 
• 108784-22-1 4,5-Diphenyl-3-p-tolyl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one 
• 108784-11-8 6,7-Diphenyl-5-p-tolyl-2,3,6,7-tetrahydro-1H-pyrrolo[3,4-e][1,4]diazepin-8-one 
• 108783-99-9 3-(2-Hydroxy-ethylamino)-4-(4-methyl-benzoyl)-1,5-diphenyl-1,5-dihydro-pyrrol-2-one 

Relevant articles and documents

Novel N-Substituted oseltamivir derivatives as potent influenza neuraminidase inhibitors: Design, synthesis, biological evaluation, ADME prediction and molecular docking studies

The discovery of novel potent neuraminidase (NA) inhibitors remains an attractive approach for treating infectious diseases caused by influenza. In this study, we describe the design and synthesis of novel N-substituted oseltamivir derivatives for probing the 150-cavity which is nascent to the activity site of NA. NA inhibitory studies showed that new derivatives demonstrated the inhibitory activity with IC50 values at nM level against NA of a clinical influenza virus strain. Moreover, the in silico ADME predictions showed that the selected compounds had comparable properties with oseltamivir carboxylate, which demonstrated the druggablity of these derivatives. Furthermore, molecular docking studies showed that the most potent compound 6f and 10i could adopt different modes of binding interaction with NA, which may provide novel solutions for treating oseltamivir-resistant influenza. Based on the research results, we consider that compounds 6f and 10i have the potential for further studies as novel antiviral agents.

A class of 1, 5 - diphenyl pyrazole - 3 - carboxylic acid compound and use thereof

The invention provides a 1, 5-diphenyl pyrazol-3-carboxylic acid compound and application thereof. The compound has a structure as shown in general formula I, wherein R1 is selected from -H, halogen, saturated alkyl of C1-C6, or -X1-R4; R2 is selected from H, halogen, saturated alkyl of C1-C6, or -X2-R5; R3 is selected from H, -NH2 or -NH-CO-Ph-(o, m, p)R6; R6 is selected from H, halogen, saturated alkyl of C1-C6, or -O-R7; X1 and X2 are respectively selected from O or S independently; R4, R5 and R7 are respectively selected from H, saturated alkyl of C1-C6, benzyl or phenyl substituted by saturated alkyl of C1-C6 independently. The compound provided by the invention simulates BH3-only and p53TAD protein alpha-helix at the same time, competitively binds and antagonize Mcl-1, Bcl-2 and MDM2 protein, and specifically causes tumor cell apoptosis, thereby realizing application as an anticancer compound. (general formula I).

Synthesis of novel dansyl-labeled Celecoxib derivatives

Four novel dansyl-labeled derivatives of Celecoxib, a cyclooxygenase-2 (COX-2) selective inhibitor, were designed and synthesized. To realize the fluorophore-linker-approach divergent and convergent synthetic strategies were applied. Therefore Celecoxib p-benzoic acid, 8, was synthesized in a new and convenient way. The yield and the synthetic route to Celecoxib, 1, its pyrazolylic acid, 7, and its pyrazolylic methyl ester, 6, were improved. Through a convenient synthesis 1,11-diamino-3,6,9-trioxundecane, 19, was obtained in high yield and purity and used as a linker for the dansyl moiety.