Lot numbers can be found on the outside label of a product:
5-Bromo-1,3-dimethyl-1H-indazole
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CAS No. 552331-30-3
- Cat. No. CS-0050659
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 552331-30-3
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General Information
- CAS No. 552331-30-3
- Cat. No. CS-0050659
- Purity ≥97%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉BrN₂
- Molecular Weight 225.09
- Synonym(s) 5-Bromo-1,3-dimethylindazole
- SMILES CN1N=C(C)C2=C1C=CC(Br)=C2
Description
5-Bromo-1,3-dimethyl-1H-indazole features a brominated indazole core with methyl groups at positions 1 and 3, delivering enhanced electron deficiency and improved metabolic stability. This configuration supports direct coupling in cross-coupling reactions and facilitates integration into bioactive scaffolds. The molecule exhibits favorable solubility in organic solvents and maintains bench-stability under standard conditions.
Application
5-Bromo-1,3-dimethyl-1H-indazole serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions due to its well-defined bromine handle. The dimethyl substitution enhances solubility and metabolic stability, while the indazole core provides a rigid, bioisosteric scaffold for target-specific ligand design. Its bench-stable nature and compatibility with standard reaction conditions facilitate efficient synthesis of complex heterocyclic architectures.
Synthesis
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Route1
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In-stock
552331-16-5 -
74-88-4 - ~65%
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In-stock
552331-30-3
References
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Li, Qun; Woods, Keith W.; Zhu, Gui-Dong; Fischer, John P.; Gong, Jianchun; Li, Tongmei; Gandhi, Virajkumar; Thomas, Sheela A.; Packard, Garrick K.; Song, Xiaohong; Abrams, Jason N.; Diebold, Robert B.; Dinges, Jurgen; Hutchins, Charles W.; Stoll, Vincent S.; Rosenberg, Saul H.; Giranda, Vincent L. Patent: US2003/199511 A1, 2003 ; Location in patent: Page/Page column 41 ;
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Route2
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In-stock
552331-15-4 - ~%
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In-stock
552331-30-3
References
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Woods, Keith W.; Fischer, John P.; Claiborne, Akiyo; Li, Tongmei; Thomas, Sheela A.; Zhu, Gui-Dong; Diebold, Robert B.; Liu, Xuesong; Shi, Yan; Klinghofer, Vered; Han, Edward K.; Guan, Ran; Magnone, Shayna R.; Johnson, Eric F.; Bouska, Jennifer J.; Olson, Amanda M.; Jong, Ron de; Oltersdorf, Tilman; Luo, Yan; Rosenberg, Saul H.; Giranda, Vincent L.; Li, Qun Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 20 p. 6832 - 6846
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Route3
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In-stock
198477-89-3 - ~%
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In-stock
552331-30-3
References
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Woods, Keith W.; Fischer, John P.; Claiborne, Akiyo; Li, Tongmei; Thomas, Sheela A.; Zhu, Gui-Dong; Diebold, Robert B.; Liu, Xuesong; Shi, Yan; Klinghofer, Vered; Han, Edward K.; Guan, Ran; Magnone, Shayna R.; Johnson, Eric F.; Bouska, Jennifer J.; Olson, Amanda M.; Jong, Ron de; Oltersdorf, Tilman; Luo, Yan; Rosenberg, Saul H.; Giranda, Vincent L.; Li, Qun Bioorganic and Medicinal Chemistry, 2006 , vol. 14, # 20 p. 6832 - 6846
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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 17.82
- LogP 2.64422
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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