Lot numbers can be found on the outside label of a product:
4-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine
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CAS No. 85426-79-5
- Cat. No. CS-0078588
- Purity≥96%
- MDL No.MFCD09702036
*For research and further manufacturing use only, not for direct human use.
![4-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine|CS-0078588](https://file.chemscene.com/productPIC/CS-0078588.gif)
Structure of 85426-79-5
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General Information
- CAS No. 85426-79-5
- Cat. No. CS-0078588
- Purity ≥96%
- MDL No. MFCD09702036
- Storage -20°C, stored under nitrogen, away from moisture
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₆H₅ClN₄S
- Molecular Weight 200.65
- Synonym(s) 5-chloro-3-methylsulfanyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-t etraene
- SMILES CSC1=NC(Cl)=C2C(NN=C2)=N1
Description
4-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine is a bench-stable heterocyclic scaffold featuring a chlorinated pyrazolopyrimidine core with a methylthio substituent at the C6 position. This electron-deficient system enables direct coupling in cross-coupling reactions and serves as a key building block for kinase inhibitors and nucleoside analogs.
Application
4-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine serves as a versatile building block for the synthesis of pyrazolopyrimidine-based scaffolds prevalent in medicinal chemistry. The chloro group enables palladium-catalyzed cross-coupling reactions, while the methylthio substituent offers orthogonal reactivity for selective transformations. Its bench-stable nature and compatibility with diverse functional groups facilitate efficient access to complex heterocycles used in kinase inhibitor development and other bioactive molecule platforms.
Synthesis
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Route1
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In-stock
33097-11-9 - ~98%
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In-stock
85426-79-5
References
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Vignaroli, Giulia; Mencarelli, Martina; Sementa, Deborah; Crespan, Emmanuele; Kissova, Miroslava; Maga, Giovanni; Schenone, Silvia; Radi, Marco; Botta, Maurizio ACS Combinatorial Science, 2014 , vol. 16, # 4 p. 168 - 175
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Route2
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![6-(Methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one|CS-0078768](https://file.chemscene.com/productPIC/CS-0078768.gif)
5334-26-9 - ~90%
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In-stock
85426-79-5
References
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Kim, Dong Chan; Lee, Yeo Ran; Yang, Beom-Seok; Shin, Kye Jung; Kim, Dong Jin; Chung, Bong Young; Yoo, Kyung Ho European Journal of Medicinal Chemistry, 2003 , vol. 38, # 5 p. 525 - 532
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Route3
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![6-Mercapto-1H-pyrazolo[3,4-d]pyrimidin-4-ol|CS-W014377](https://file.chemscene.com/productPIC/CS-W014377.gif)
24521-76-4 - ~%
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In-stock
85426-79-5
References
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Robins Journal of the American Chemical Society, 1956 , vol. 78, p. 784,787 Journal of the American Chemical Society, 1957 , vol. 79, p. 6407,6413
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Safety Information
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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 54.46
- LogP 1.7282
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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