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Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate is a complex organic compound characterized by the presence of a fluorine atom within a phenyl group, an ethyl ester, and a 2,4-dioxobutanoate moiety. This structure features two carbonyl groups and one ester group within a four-carbon chain, highlighting its potential reactivity and stability in various chemical contexts. ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate's applications and properties are likely to be diverse, given the versatility of fluorinated compounds in different industries.

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  • 31686-94-9 Structure
  • Basic information

    1. Product Name: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
    2. Synonyms: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate;Benzenebutanoic acid, 4-fluoro-.alpha.,.gaMMa.-dioxo-, ethyl ester;Ethyl 4-fluoro-a,g-dioxo-benzenebutanoate;Ethyl 4-(4-fluorophenyl)
    3. CAS NO:31686-94-9
    4. Molecular Formula: C12H11FO4
    5. Molecular Weight: 238
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 31686-94-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 360.9±22.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.241±0.06 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    8. Solubility: N/A
    9. PKA: 6.00±0.25(Predicted)
    10. CAS DataBase Reference: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate(CAS DataBase Reference)
    11. NIST Chemistry Reference: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate(31686-94-9)
    12. EPA Substance Registry System: ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate(31686-94-9)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 31686-94-9(Hazardous Substances Data)

31686-94-9 Usage

Uses

Used in Pharmaceutical Industry:
Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate is used as an intermediate in the synthesis of pharmaceutical compounds for its reactivity and ability to form stable bonds, which can enhance the drug's efficacy and stability.
Used in Agrochemical Industry:
In the agrochemical sector, ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate is utilized as a precursor in the development of agrochemicals, leveraging its chemical properties to improve the performance of pesticides or herbicides.
Used in Specialty Chemicals:
Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate serves as a building block in the creation of specialty chemicals, where its unique structure and reactivity contribute to the development of new materials with specific properties for various applications.

Check Digit Verification of cas no

The CAS Registry Mumber 31686-94-9 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 3,1,6,8 and 6 respectively; the second part has 2 digits, 9 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 31686-94:
(7*3)+(6*1)+(5*6)+(4*8)+(3*6)+(2*9)+(1*4)=129
129 % 10 = 9
So 31686-94-9 is a valid CAS Registry Number.

31686-94-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name Ethyl 4-(4-fluorophenyl)-2,4-dioxobutanoate

1.2 Other means of identification

Product number -
Other names ethyl 3-(4-fluorobenzoyl)pyruvate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:31686-94-9 SDS

31686-94-9Relevant articles and documents

Simple and efficient syntheses of novel benzo[4,5]imidazo[1,2-a]pyridine derivatives

Goli-Garmroodi, Fereshteh,Omidi, Marzieh,Saeedi, Mina,Sarrafzadeh, Farhad,Rafinejad, Ali,Mahdavi, Mohammad,Bardajee, Ghasem Rezanejade,Akbarzadeh, Tahmineh,Firoozpour, Loghman,Shafiee, Abbas,Foroumadi, Alireza

, p. 743 - 746 (2015)

A novel series of benzo[4,5]imidazo[1,2-a]pyridine derivatives is synthesized through the reaction of 2-(1H-benzo[d]imidazol-2-yl)acetonitrile and different ethyl 2,4-dioxo-4-arylbutanoate derivatives in the presence of piperidine in refluxing EtOH. All the products are easily prepared within 25-45 min in good to excellent yields.

Lewis acid-promoted synthesis of highly substituted pyrrole-fused benzoxazinones and quinoxalinones

Selvendran, Suresh,Rajendran, Saravanakumar

supporting information, p. 437 - 445 (2020/10/22)

A synthesis of a series of novel fused tricyclic heterocyclic compounds has been achieved in one-pot reaction set up starting from (E)-3-(2-oxo-2-phenylethylidene)indolin-2-one and 1,4-benzoxazinone/quinoxalinone derivatives promoted by tin(IV) chloride.

Novel N-benzylpiperidine derivatives of 5-arylisoxazole-3-carboxamides as anti-Alzheimer's agents

Saeedi, Mina,Felegari, Peyman,Iraji, Aida,Hariri, Roshanak,Rastegari, Arezoo,Mirfazli, S. Sara,Edraki, Najmeh,Firuzi, Omidreza,Mahdavi, Mohammad,Akbarzadeh, Tahmineh

, (2020/11/30)

The complex pathophysiology of Alzheimer's disease (AD) has prompted researchers to develop multitarget-directed molecules to find an effective therapy against the disease. In this context, a novel series of N-(1-benzylpiperidin-4-yl)-5-arylisoxazole-3-ca

A new synthetic approach for pyrazolo[1,5-a]pyrazine-4(5H)-one derivatives and their antiproliferative effects on lung adenocarcinoma cell line

Uygun, Meltem Tan,Amudi, Karina,Tura?l?, ?rem Do?an,Menges, Nurettin

, (2021/01/11)

Abstract: Starting from the 3,5-dimethyl pyrazole ring and acetophenone derivatives, five different N-propargylated C-3 substituted pyrazoles were obtained. These derivatives were reacted with different amine derivatives using Cs2CO3 in methanol and 11 different pyrazolo [1,5-a] pyrazine-4(5H)-one derivatives were obtained, which are not found in the literature. The cytotoxic effects of these derivatives in the A549 cell line were investigated. The 160?μM concentration of two derivatives was found to increase cell death rate to 50%, and two derivatives increased cell death rate by up to 40%. The structure–activity relationship (SAR) study revealed an amide group with a long alkyl chain and benzene ring with a p-CF3 group could be important for efficiency. With theoretical ADMET studies of pyrazolopyrazine derivatives, pharmacokinetic phases were predicted to be suitable. Graphic abstract: [Figure not available: see fulltext.].

Design and synthesis of novel 5-arylisoxazole-1,3,4-thiadiazole hybrids as α-glucosidase inhibitors

Akbarzadeh, Tahmineh,Eslami, Azadeh,Faramarzi, Mohammad Ali,Mahdavi, Mohammad,Mirfazli, Seyedeh Sara,Saeedi, Mina,Zardkanlou, Mahsa

, p. 436 - 444 (2021/10/04)

Background: α-Glucosidase inhibitors have occupied a significant position in the treatment of type 2 diabetes. In this respect, the development of novel and efficient non-sugar-based inhibitors is in high demand. Objective: Design and synthesis of new 5-arylisoxazole-1,3,4-thiadiazole hybrids possessing α-glucosidase inhibitory activity were developed. Methods: Different derivatives were synthesized by the reaction of various 5-arylisoxazole-3-carboxylic acids and ethyl 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetate. Finally, they were evalu-ated for their α-glucosidase inhibitory activity. Results: It was found that ethyl 2-((5-(5-(2-chlorophenyl)isoxazole-3-carboxamido)-1,3,4-thiadiazol-2-yl)thio)acetate (5j) was the most potent compound (IC50 = 180.1 μM) compared with acarbose as the reference drug (IC50 = 750.0 μM). Also, the kinetic study of 5j revealed a competitive inhibition and docking study results indicated desired interactions of that compound with amino acid residues located close to the active site of α-glucosidase. Conclusion: Good α-glucosidase inhibitory activity obtained by the title compounds introduced them as an efficient scaffold, which merits to be considered in anti-diabetic drug discovery developments.

Design, synthesis and biological evaluation of new Axl kinase inhibitors containing 1,3,4-oxadiazole acetamide moiety as novel linker

Xu, Congjun,Han, Yufei,Xu, Sicong,Wang, Ruxin,Yue, Ming,Tian, Yu,Li, Xiaofan,Zhao, Yanfang,Gong, Ping

, (2019/12/09)

Using the principle of bioisosteric replacement, we present a structure-based design approach to obtain new Axl kinase inhibitors with significant activity at the kinase and cellular levels. Through a stepwise structure-activity relationships exploration, a series of 6,7-disubstituted quinoline derivatives, which contain 1,3,4-oxadiazol acetamide moiety as novel Linker, were ultimately synthesized with Axl as the primary target. Most of them exhibited moderate to excellent activity, with IC50 values ranging from 0.032 to 1.54 μM against the tested cell lines. Among them, the most promising compound 47e, as an Axl kinase inhibitor (IC50 = 10 nM), shows remarkable cytotoxicity against A549, HT-29, PC-3, MCF-7, H1975 and MDA-MB-231 cell lines. More importantly, 47e also shows a significant inhibitory effect on EGFR-TKI resistant NSCLC cell lines H1975/gefitinib. Meanwhile, this study provides a novel type of linker for Axl kinase inhibitors, namely 1,3,4-oxadiazol acetamide moiety, which is out of the scope of the “5- atoms role ".

Design and Synthesis of Novel Arylisoxazole-Chromenone Carboxamides: Investigation of Biological Activities Associated with Alzheimer's Disease

Akbarzadeh, Tahmineh,Edraki, Najmeh,Firuzi, Omidreza,Hariri, Roshanak,Mahdavi, Mohammad,Mirfazli, Seyedeh Sara,Rastegari, Arezoo,Saeedi, Mina

, (2020/04/29)

A novel series of hybrid arylisoxazole-chromenone carboxamides were designed, synthesized, and evaluated for their cholinesterase (ChE) inhibitory activity based on the modified Ellman's method. Among synthesized compounds, 5-(3-nitrophenyl)-N-{4-[(2-oxo-

Green and efficient synthesis of new pyrido[2,3-d]pyrimidine derivatives using Pd/SBA-15 as a nanocatalyst

Bardajee, Ghasem Rezanejade,Delbari, Akram Sadat,Ghaedi, Aseyeh,Hekmat, Shohreh

, (2020/09/07)

N-Fused heterocycles have received significant attention over the years as valuable compounds due to their biological and pharmaceutical activities. Heterogeneous catalysts such as periodic mesoporous materials have played an important role in the synthes

SMALL MOLECULES FOR DISRUPTING THE SUPER ELONGATION COMPLEX AND INHIBITING TRANSCRIPTION ELONGATION FOR CANCER THERAPY

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Paragraph 00211, (2019/10/15)

Disclosed are compounds which may be utilized to inhibit transcription by RNA Polymerase II (Pol II), and in particular to disrupt the Super Elongation Complex (SEC). The compounds may be utilized in pharmaceutical compositions and methods for treating di

Targeting Processive Transcription Elongation via SEC Disruption for MYC-Induced Cancer Therapy

Liang, Kaiwei,Smith, Edwin R.,Aoi, Yuki,Stoltz, Kristen L.,Katagi, Hiroaki,Woodfin, Ashley R.,Rendleman, Emily J.,Marshall, Stacy A.,Murray, David C.,Wang, Lu,Ozark, Patrick A.,Mishra, Rama K.,Hashizume, Rintaro,Schiltz, Gary E.,Shilatifard, Ali

, p. 766 - 17,779 (2018/10/09)

The super elongation complex (SEC) is required for robust and productive transcription through release of RNA polymerase II (Pol II) with its P-TEFb module and promoting transcriptional processivity with its ELL2 subunit. Malfunction of SEC contributes to

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