Lot numbers can be found on the outside label of a product:
1-Methyl-4-(prop-2-yn-1-yl)piperazine
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CAS No. 45813-02-3
- Cat. No. CS-0259124
- Purity≥98%
- MDL No.MFCD09910338
*For research and further manufacturing use only, not for direct human use.
Structure of 45813-02-3
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General Information
- CAS No. 45813-02-3
- Cat. No. CS-0259124
- Purity ≥98%
- MDL No. MFCD09910338
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₁₄N₂
- Molecular Weight 138.21
- Synonym(s) 1-Methyl-4-prop-2-ynyl-piperazine
- SMILES C#CCN1CCN(C)CC1
Description
1-Methyl-4-(prop-2-yn-1-yl)piperazine features a propargyl group attached to the piperazine nitrogen, enhancing its utility in click chemistry and molecular scaffold diversification. The electron-rich piperazine ring supports efficient coupling reactions under mild conditions, while the terminal alkyne enables selective bioconjugation and metal-catalyzed transformations. This compound exhibits excellent stability and solubility in common organic solvents, facilitating integration into complex synthetic pathways.
Application
1-Methyl-4-(prop-2-yn-1-yl)piperazine serves as a versatile bifunctional building block in medicinal chemistry, combining a nucleophilic piperazine nitrogen with a terminal alkyne for Cu-catalyzed azide-alkyne cycloaddition (CuAAC). The propargyl group enables efficient conjugation and macrocyclization strategies, while the methylated piperazine enhances solubility and metabolic stability. Bench-stable and readily purified by column chromatography, it facilitates rapid access to triazole-containing scaffolds in fragment-based drug discovery and covalent inhibitor design.
Synthesis
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Route1
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In-stock
109-01-3 -
106-96-7 - ~83%
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In-stock
45813-02-3
References
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Player, Mark R.; Parsons, William H.; Huang, Hui; Hutta, Daniel A.; Hu, Huaping; Rinker, James Patent: US2008/114007 A1, 2008 ; Location in patent: Page/Page column 104 ;
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Route2
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In-stock
109-01-3
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107-14-2
- ~%
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In-stock
45813-02-3
References
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Pfizer Inc. Patent: US2004/192698 A1, 2004 ; Location in patent: Page/Page column 13 ;
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Route3
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50422-36-1
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In-stock
45813-02-3
References
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Mayrargue, Joeelle; Vayssiere, Michel; Miocque, Marcel Heterocycles, 1985 , vol. 23, # 9 p. 2173 - 2175
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS05
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Signal Word : Danger
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UN#: 1759
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Class : 8
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Packing Group : Ⅲ
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Hazard Statements : H227-H302-H314-H335
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Precautionary Statements : P210-P260-P264-P270-P271-P280-P301+P330+P331-P304+P340-P363-P370+P378-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 6.48
- LogP -0.133
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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