Lot numbers can be found on the outside label of a product:
4-Ethynyl-1-methyl-1H-pyrazole
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CAS No. 39806-89-8
- Cat. No. CS-0054094
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 39806-89-8
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General Information
- CAS No. 39806-89-8
- Cat. No. CS-0054094
- Purity ≥97%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₆N₂
- Molecular Weight 106.13
- Synonym(s) 4-ethynyl-1-Methyl-1-H-pyrazole
- SMILES CN1N=CC(C#C)=C1
Description
4-Ethynyl-1-methyl-1H-pyrazole is a bench-stable, moisture-tolerant heterocycle featuring a terminal alkyne group poised for efficient Cu-catalyzed coupling reactions. This pyrazole scaffold integrates seamlessly into bioactive molecules and functional materials, offering high reactivity in click chemistry applications while maintaining excellent handling properties under standard conditions.
Application
4-Ethynyl-1-methyl-1H-pyrazole serves as a versatile building block in transition-metal-catalyzed coupling reactions, enabling efficient access to conjugated heterocyclic architectures. Its terminal alkyne functionality exhibits high compatibility with Sonogashira and copper-catalyzed Glaser-type couplings, while the pyrazole core provides stability and moderate electron-donating character. The molecule demonstrates excellent bench stability, ease of purification, and functional group tolerance, making it well-suited for iterative synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
1201657-09-1 - ~78%
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In-stock
39806-89-8
References
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ABBOTT LABORATORIES; WISHART, Neil; ARGIRIADI, Maria A.; BREINLINGER, Eric C.; CALDERWOOD, David J.; ERICSSON, Anna M.; FIAMENGO, Bryan A.; FRANK, Kristine E.; FRIEDMAN, Michael; GEORGE, Dawn M.; GOEDKEN, Eric R.; JOSEPHSOHN, Nathan S.; LI, Biqin C.; MORYTKO, Michael J.; MULLEN, Kelly D.; SOMAL, Gagandeep; STEWART, Kent D.; VOSS, Jeffrey W.; WALLACE, Grier A.; WANG, Lu; WOLLER, Kevin R. Patent: WO2011/68899 A1, 2011 ; Location in patent: Page/Page column 233 ; WO 2011/068899 A1
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Route2
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74-88-4 - ~92%
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In-stock
39806-89-8
References
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UCB PHARMA S.A. Patent: WO2007/141504 A1, 2007 ; Location in patent: Page/Page column 64 ; WO 2007/141504 A1
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Route3
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In-stock
57121-49-0 -
74-88-4
- ~%
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In-stock
39806-89-8
References
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BARTOLOZZI, Alessandra; CHEN, Zhidong; DINES, Jonathon Alan; LO, Ho Yin; LOKE, Pui Leng; OLAGUE, Alan; RIETHER, Doris; TYE, Heather; WU, Lifen; ZINDELL, Renee M. Patent: US2013/196967 A1, 2013 ; Location in patent: Paragraph 0343; 0344; 0345; 0346; 0347 ;
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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-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 17.82
- LogP 0.4014
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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