Ethyl 3-(4-cyanophenyl)-3-oxopropanoate

Name: Ethyl 3-(4-cyanophenyl)-3-oxopropanoate
Brand: ChemScene
Availability: InStock
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CAS No. 49744-93-6
Cat. No. CS-0042081
Molecule weightNone
Purity≥97%
MDL No.MFCD00029621

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Excepted Quantity	$0.00
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Ethyl 3-(4-cyanophenyl)-3-oxopropanoate|CS-0042081

Structure of 49744-93-6

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General Information

CAS No. 49744-93-6
Cat. No. CS-0042081
Purity ≥97%
MDL No. MFCD00029621
Storage RT, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₁₁NO₃
Molecular Weight None
Synonym(s) 3-(4-Cyanophenyl)-3-oxopropionic Acid Ethyl Ester
SMILES CCOC(=O)CC(=O)C1=CC=C(C=C1)C#N

Description

Ethyl 3-(4-cyanophenyl)-3-oxopropanoate features a conjugated enone system flanked by a nitrile and ester group, enabling efficient participation in Michael additions and heterocycle formation. This electron-deficient β-ketoester integrates readily into synthetic sequences requiring controlled carbon–carbon bond construction under mild conditions.

Application

Ethyl 3-(4-cyanophenyl)-3-oxopropanoate serves as a versatile building block in heterocyclic synthesis, enabling efficient access to substituted quinoline and benzothiazole scaffolds. The conjugated enone system exhibits high reactivity in nucleophilic additions and condensation reactions, while the ester and nitrile groups offer orthogonal functionalization pathways. Bench-stable and readily purified by flash chromatography, it facilitates scalable synthesis of pharmaceutically relevant intermediates.

Synthesis

Route1
- 619-65-8
- In-stock
  
  37517-78-5
- ~33%
- In-stock
  
  49744-93-6
References
- BIOENERGENIX Patent: US2012/277224 A1, 2012 ; Location in patent: Page/Page column 57 ; US 20120277224 A1
Route2
- 1443-80-7
- 105-58-8
- ~31%
- In-stock
  
  49744-93-6
References
- Gasparotto, Venusia; Castagliuolo, Ignazio; Chiarelotto, Gianfranco; Pezzi, Vincenzo; Montanaro, Daniela; Brun, Paola; Palu, Giorgio; Viola, Giampietro; Ferlin, Maria Grazia Journal of Medicinal Chemistry, 2006 , vol. 49, # 6 p. 1910 - 1915
Route3
- 623-73-4
- In-stock
  
  105-07-7
- ~90%
- In-stock
  
  49744-93-6
References
- Yadav; Subba Reddy; Eeshwaraiah; Reddy Tetrahedron, 2005 , vol. 61, # 4 p. 875 - 878

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 67.16
LogP 1.69418
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 4

Other Classifications

Building Blocks Functional Group Ketone

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Ethyl 3-(4-cyanophenyl)-3-oxopropanoate

CAS No. 49744-93-6

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