Lot numbers can be found on the outside label of a product:
3-Oxocyclobutanecarboxylic acid ethyl ester
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CAS No. 87121-89-9
- Cat. No. CS-W008814
- Purity≥97%
- MDL No.MFCD09834114
*For research and further manufacturing use only, not for direct human use.
Structure of 87121-89-9
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General Information
- CAS No. 87121-89-9
- Cat. No. CS-W008814
- Purity ≥97%
- MDL No. MFCD09834114
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₁₀O₃
- Molecular Weight 142.15
- Synonym(s) Ethyl 3-oxocyclobutane-1-carboxylate; Ethyl 3-oxocyclobutanecarboxylate; 3-Oxo-cyclobutanecarboxylic acid ethyl ester
- SMILES O=C(C1CC(C1)=O)OCC
Description
3-Oxocyclobutanecarboxylic acid ethyl ester features a strained cyclobutane ring bearing both a ketone and an ester functionality, enabling direct integration into heterocyclic synthesis. This reactive scaffold facilitates efficient ring expansion or nucleophilic addition processes under mild conditions, offering a valuable building block for complex molecular architectures in medicinal chemistry and natural product analog development.
Application
3-Oxocyclobutanecarboxylic acid ethyl ester serves as a versatile building block in synthetic organic chemistry, enabling efficient access to strained cyclobutane frameworks. Its α,β-unsaturated carbonyl system facilitates Michael additions, aldol reactions, and transition-metal-catalyzed cyclizations. The ethyl ester group provides excellent stability and ease of purification, while tolerating a range of functional groups under standard reaction conditions. This reagent is particularly valuable for constructing cyclic scaffolds relevant to medicinal chemistry and natural product synthesis.
Synthesis
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Route1
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In-stock
17205-02-6 - ~94%
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In-stock
87121-89-9
References
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INCYTE CORPORATION Patent: US2009/233903 A1, 2009 ; Location in patent: Page/Page column 43 ; US 20090233903 A1
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Route2
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In-stock
23761-23-1 -
78-39-7 - ~79%
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In-stock
87121-89-9
References
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Pfizer Inc Patent: US2007/270438 A1, 2007 ; Location in patent: Page/Page column 32 ; US 20070270438 A1
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Route3
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In-stock
23761-23-1
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122-51-0
- ~78%
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In-stock
87121-89-9
References
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PFIZER INC. Patent: WO2009/60278 A1, 2009 ; Location in patent: Page/Page column 46 ;
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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 : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.37
- LogP 0.5286
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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