Lot numbers can be found on the outside label of a product:
Ethyl 4-(piperazin-1-yl)benzoate
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CAS No. 80518-57-6
- Cat. No. CS-0006940
- Purity≥95%
- MDL No.MFCD04973340
*For research and further manufacturing use only, not for direct human use.
Structure of 80518-57-6
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General Information
- CAS No. 80518-57-6
- Cat. No. CS-0006940
- Purity ≥95%
- MDL No. MFCD04973340
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₃H₁₈N₂O₂
- Molecular Weight 234.30
- Synonym(s) None
- SMILES O=C(OCC)C1=CC=C(C=C1)N2CCNCC2
Description
Ethyl 4-(piperazin-1-yl)benzoate features a piperazine moiety linked to a benzoate ester, delivering enhanced solubility and metabolic stability. This scaffold integrates readily into bioactive molecule design, serving as a key building block for pharmaceutical intermediates. The electron-rich piperazine ring enables efficient coupling reactions under standard conditions.
Application
Ethyl 4-(piperazin-1-yl)benzoate serves as a versatile building block in medicinal chemistry, enabling efficient access to bioactive heterocycles through standard coupling and functional group transformation protocols. The piperazinyl moiety provides enhanced solubility and hydrogen-bonding capacity, while the ester functionality supports facile derivatization. Bench-stable and compatible with common reaction conditions, it functions effectively in multi-step synthesis of pharmaceutical candidates.
Synthesis
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Route1
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110-85-0 -
In-stock
451-46-7 - ~94%
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In-stock
80518-57-6
References
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Kubota, Dai; Ishikawa, Minoru; Yamamoto, Mikio; Murakami, Shoichi; Hachisu, Mitsugu; Katano, Kiyoaki; Ajito, Keiichi Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 7 p. 2089 - 2108
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References
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XENON PHARMACEUTICALS INC.; ROTH, Carol J. Patent: WO2006/34441 A1, 2006 ; Location in patent: Page/Page column 44 ; WO 2006/034441 A1
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Route3
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In-stock
234082-33-8 - ~%
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In-stock
80518-57-6
References
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US2010/184750 A1, ; Page/Page column 46-47 ;
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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 41.57
- LogP 1.2729
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 3
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Key Words
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