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4-Cyanopropiophenone, also known as 4-(phenylmethylene)-3-oxobutanenitrile, is an organic compound that serves as a key intermediate in the synthesis of various chemical compounds. It is characterized by its cyano group (CN) and phenyl group attached to a carbonyl group, which makes it a versatile building block in organic chemistry.

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  • 52129-98-3 Structure
  • Basic information

    1. Product Name: 4-cyanopropiophenone
    2. Synonyms: 4-cyanopropiophenone;1-(4-cyanophenyl)propan-1-one
    3. CAS NO:52129-98-3
    4. Molecular Formula: C10H9NO
    5. Molecular Weight: 159.18
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 52129-98-3.mol
  • Chemical Properties

    1. Melting Point: 54-54.6 °C
    2. Boiling Point: 160-162 °C(Press: 8 Torr)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.08±0.1 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: DCM
    9. CAS DataBase Reference: 4-cyanopropiophenone(CAS DataBase Reference)
    10. NIST Chemistry Reference: 4-cyanopropiophenone(52129-98-3)
    11. EPA Substance Registry System: 4-cyanopropiophenone(52129-98-3)
  • 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: 52129-98-3(Hazardous Substances Data)

52129-98-3 Usage

Uses

Used in Chemical Synthesis:
4-Cyanopropiophenone is used as an intermediate in the chemoselective synthesis of ketones and ketimines. Its unique structure allows for the formation of these compounds through various chemical reactions, making it a valuable component in the production of pharmaceuticals, agrochemicals, and other specialty chemicals.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 4-cyanopropiophenone is used as a building block for the synthesis of various drug molecules. Its reactivity and functional groups enable the creation of complex molecular structures with potential therapeutic applications.
Used in Agrochemical Industry:
4-Cyanopropiophenone is also utilized in the agrochemical industry for the synthesis of active ingredients in pesticides and other crop protection products. Its role in creating specific chemical structures contributes to the development of effective and targeted pest control solutions.

Check Digit Verification of cas no

The CAS Registry Mumber 52129-98-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 5,2,1,2 and 9 respectively; the second part has 2 digits, 9 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 52129-98:
(7*5)+(6*2)+(5*1)+(4*2)+(3*9)+(2*9)+(1*8)=113
113 % 10 = 3
So 52129-98-3 is a valid CAS Registry Number.

52129-98-3Relevant articles and documents

Microwave-promoted Pd-catalyzed cyanation of aryl triflates: A fast and versatile access to 3-cyano-3-desoxy-10-ketomorphinans

Zhang, Ao,Neumeyer, John L.

, p. 201 - 203 (2003)

(Matrix presented) A methodology for the microwave-promoted conversion of triflates to the corresponding nitriles by using 8% equiv of Pd(Ph 3P)4 as the catalyst and 2.0 equiv of Zn(CN)2 as the cyanide source has been deve

Synthesis and biological evaluation of novel thiazole- VX-809 hybrid derivatives as F508del correctors by QSAR-based filtering tools

Liessi, Nara,Cichero, Elena,Pesce, Emanuela,Arkel, Maria,Salis, Annalisa,Tomati, Valeria,Paccagnella, Matteo,Damonte, Gianluca,Tasso, Bruno,Galietta, Luis J.V.,Pedemonte, Nicoletta,Fossa, Paola,Millo, Enrico

, p. 179 - 200 (2017/12/28)

The most common CF mutation, F508del, impairs the processing and gating of CFTR protein. This deletion results in the improper folding of the protein and its degradation before it reaches the plasma membrane of epithelial cells. Present correctors, like VX809 only induce a partial rescue of the mutant protein. Our previous studies reported a class of compounds, called aminoarylthiazoles (AATs), featuring an interesting activity as correctors. Some of them show additive effect with VX809 indicating a different mechanism of action. In an attempt to construct more interesting molecules, it was thought to generate chemically hybrid compounds, blending a portion of VX809 merged to the thiazole scaffold. This approach was guided by the development of QSAR analyses, which were performed based on the F508del correctors so far disclosed in the literature. This strategy was aimed at exploring the key requirements turning in the corrector ability of the collected derivatives and allowed us to derive a predictive model guiding for the synthesis of novel hybrids as promising correctors. The new molecules were tested in functional and biochemical assays on bronchial CFBE41o-cells expressing F508del-CFTR showing a promising corrector activity.

Palladium-catalyzed room temperature acylative cross-coupling of activated amides with trialkylboranes

Shi, Weijia,Zou, Gang

, (2018/10/02)

A highly efficient acylative cross-coupling of trialkylboranes with activated amides has been effected at room temperature to give the corresponding alkyl ketones in good to excellent yields by using 1,3-bis(2,6-diisopropyl)phenylimidazolylidene and 3-chloropyridine co-supported palladium chloride, the PEPPSI catalyst, in the presence of K2CO3 in methyl tert-butyl ether. The scope and limitations of the protocol were investigated, showing good tolerance of acyl, cyano, and ester functional groups in the amide counterpart while halo group competed via the classical Suzuki coupling. The trialkylboranes generated in situ by hydroboration of olefins with BH3 or 9-BBN performed similarly to those separately prepared, making this protocol more practical.

Identification and Profiling of Hydantoins - A Novel Class of Potent Antimycobacterial DprE1 Inhibitors

Rogacki, Maciej K.,Pitta, Eleni,Balabon, Olga,Huss, Sophie,Lopez-Roman, Eva Maria,Argyrou, Argyrides,Blanco-Ruano, Delia,Cacho, Monica,Vande Velde, Christophe M. L.,Augustyns, Koen,Ballell, Lluis,Barros, David,Bates, Robert H.,Cunningham, Fraser,Van Der Veken, Pieter

supporting information, p. 11221 - 11249 (2019/01/08)

Tuberculosis is the leading cause of death worldwide from infectious diseases. With the development of drug-resistant strains of Mycobacterium tuberculosis, there is an acute need for new medicines with novel modes of action. Herein, we report the discovery and profiling of a novel hydantoin-based family of antimycobacterial inhibitors of the decaprenylphospho-β-d-ribofuranose 2-oxidase (DprE1). In this study, we have prepared a library of more than a 100 compounds and evaluated them for their biological and physicochemical properties. The series is characterized by high enzymatic and whole-cell activity, low cytotoxicity, and a good overall physicochemical profile. In addition, we show that the series acts via reversible inhibition of the DprE1 enzyme. Overall, the novel compound family forms an attractive base for progression to further stages of optimization and may provide a promising drug candidate in the future.

DMF as carbon source: Rh-catalyzed α-methylation of ketones

Li, Yang,Xue, Dong,Lu, Wei,Wang, Chao,Liu, Zhao-Tie,Xiao, Jianliang

supporting information, p. 66 - 69 (2014/01/23)

An unprecedented Rh-catalyzed direct methylation of ketones with N,N-dimethylformamide (DMF) is disclosed. The reaction shows a broad substrate scope, tolerating both aryl and alkyl ketones with various substituents. Mechanistic studies suggest that DMF delivers a methylene fragment followed by a hydride in the methylation process.

Cyanation of aryl chlorides using a microwave-assisted, copper-catalyzed concurrent tandem catalysis methodology

Coughlin, Mary M.,Kelly, Colin K.,Lin, Shirley,Macarthur, Amy H. Roy

supporting information, p. 3537 - 3543 (2013/07/26)

A microwave-assisted, copper-catalyzed concurrent tandem catalytic (CTC) methodology has been developed for the cyanation of aryl chlorides, where the aryl chloride is first converted to an aryl iodide via halogen exchange and the aryl iodide is subsequently transformed to the aryl nitrile. A variety of aryl chlorides were converted to aryl nitriles in 44-97% yield using 20 mol % of CuI, 40 mol % of N,N'-cyclohexane-1,2-diamine, and 1.2 equiv of KCN in acetonitrile at 200 C after 1-2 h. The same copper/ligand system served as a multifunctional catalyst for both steps of the concurrent catalytic process. Unlike our previously reported CTC hydrodehalogenation of aryl chlorides, CTC cyanation was catalytic in iodide. Kinetic simulations of the proposed CTC mechanism were consistent with experimental results and stipulate the relative reaction rates of the two catalytic cycles necessary to achieve reasonable yields of product. This article not subject to U.S. Copyright. Published 2013 by the American Chemical Society.

Chemoselective synthesis of ketones and ketimines by addition of organometallic reagents to secondary amides

Bechara, William S.,Pelletier, Guillaume,Charette, Andre B.

experimental part, p. 228 - 234 (2012/06/01)

The development of efficient and selective transformations is crucial in synthetic chemistry as it opens new possibilities in the total synthesis of complex molecules. Applying such reactions to the synthesis of ketones is of great importance, as this motif serves as a synthetic handle for the elaboration of numerous organic functionalities. In this context, we report a general and chemoselective method based on an activation/addition sequence on secondary amides allowing the controlled isolation of structurally diverse ketones and ketimines. The generation of a highly electrophilic imidoyl triflate intermediate was found to be pivotal in the observed exceptional functional group tolerance, allowing the facile addition of readily available Grignard and diorganozinc reagents to amides, and avoiding commonly observed over-addition or reduction side reactions. The methodology has been applied to the formal synthesis of analogues of the antineoplastic agent Bexarotene and to the rapid and efficient synthesis of unsymmetrical diketones in a one-pot procedure. Macmillan Publishers Limited. All rights reserved.

Tributyltin hydride as a selective reducing agent for aryl enones

Krafft, Marie E.,Vidhani, Dinesh V.,Cran, John W.

experimental part, p. 2355 - 2358 (2011/10/30)

Aryl enones undergo selective 1,4-reduction to the corresponding saturated ketones with two equivalents of tributyltin hydride in the presence of a wide range of other potentially reducible functional groups, including alkyl enone. Additionally during this investigation reductive cyclization of bisenones to give five- and six-membered carbocycles via an ,-coupling process was observed. Georg Thieme Verlag Stuttgart - New York.

PROTEASE INHIBITORS

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Page/Page column 25-26, (2010/04/27)

Compounds of the formula II: wherein R1 and R2 are independently H, F or CH3; or R1 forms an ethynyl bond and R2 is H or C3-C6 cycloalkyl which is optionally substituted with one

PROTEASE INHIBITORS

-

Page/Page column 21, (2010/04/27)

Compounds of the formula II, wherein R3 is C1-C3 alkyl or C3-C6 cycloalkyl, either of which is optionally substituted with one or two methyl and/or a fluoro, trifluoromethyl or methoxy, when R3/

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