Lot numbers can be found on the outside label of a product:
4-Oxo-4-(2-thienyl)butyric acid
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CAS No. 4653-08-1
- Cat. No. CS-0008965
- Purity≥98%
- MDL No.MFCD00022502
*For research and further manufacturing use only, not for direct human use.
Structure of 4653-08-1
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General Information
- CAS No. 4653-08-1
- Cat. No. CS-0008965
- Purity ≥98%
- MDL No. MFCD00022502
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₈O₃S
- Molecular Weight 184.21
- Synonym(s) 3-(2-Thenoyl)propionic acid
- SMILES OC(CCC(C1=CC=CS1)=O)=O
Description
4-Oxo-4-(2-thienyl)butyric acid features a conjugated β-keto acid scaffold flanked by a thiophene ring, delivering enhanced electronic delocalization and synthetic utility. This bench-stable, moisture-tolerant reagent integrates readily into heterocyclic synthesis and serves as a key building block for bioactive analogs in medicinal chemistry.
Application
4-Oxo-4-(2-thienyl)butyric acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of thienyl-substituted β-keto acid derivatives. Its conjugated enone system facilitates nucleophilic additions and Michael reactions, while the carboxylic acid group allows for straightforward derivatization. The molecule exhibits good bench stability and is compatible with standard functional group manipulations, making it well-suited for iterative synthesis workflows in API development.
Synthesis
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Route1
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188290-36-0 -
In-stock
108-30-5 - ~89%
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In-stock
4653-08-1
References
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LUPIN LIMITED Patent: WO2004/26848 A1, 2004 ; Location in patent: Page 33 ;
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Route2
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In-stock
108-30-5
- ~%
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In-stock
4653-08-1
References
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US4299769 A1, ; US 4299769 A
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Route3
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188290-36-0
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543-20-4
- ~66%
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In-stock
4653-08-1
References
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Smirnov; Afanas'Ev; Belen'kii Chemistry of Heterocyclic Compounds, 2011 , vol. 46, # 10 p. 1199 - 1207
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 54.37
- LogP 1.7956
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 4
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Key Words
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