Lot numbers can be found on the outside label of a product:
5-Bromo-2-methylbenzothiazole
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CAS No. 63837-11-6
- Cat. No. CS-W005065
- Purity≥97%
- MDL No.MFCD00603096
*For research and further manufacturing use only, not for direct human use.
Structure of 63837-11-6
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General Information
- CAS No. 63837-11-6
- Cat. No. CS-W005065
- Purity ≥97%
- MDL No. MFCD00603096
- Storage 4°C, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆BrNS
- Molecular Weight 228.11
- Synonym(s) 5-bromo-2-methyl-1,3-benzothiazole
- SMILES C1=CC(=CC2=C1SC(=N2)C)Br
Description
5-Bromo-2-methylbenzothiazole features a bromine substituent at the 5-position and a methyl group at the 2-position, conferring enhanced reactivity in cross-coupling transformations. The electron-deficient benzothiazole core facilitates palladium-catalyzed coupling reactions, while the steric profile of the methyl group influences regioselectivity. This compound serves as a key intermediate in the synthesis of functionalized heterocycles for pharmaceutical and materials applications.
Application
5-Bromo-2-methylbenzothiazole serves as a versatile building block in medicinal chemistry and materials science, enabling efficient palladium-catalyzed cross-coupling reactions due to its well-defined electrophilic bromine site. The methyl group at the 2-position enhances regiochemical control, while the benzothiazole core provides robust stability and favorable electronic properties for downstream functionalization. Its bench-stable nature and ease of purification make it ideal for iterative synthesis workflows targeting heterocyclic scaffolds and API intermediates.
Synthesis
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Route1
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398132-82-6 - ~94%
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In-stock
63837-11-6
References
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Imazaki, Yusuke; Shirakawa, Eiji; Ueno, Ryota; Hayashi, Tamio Journal of the American Chemical Society, 2012 , vol. 134, # 36 p. 14760 - 14763
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Route2
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32770-99-3
- ~51%
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In-stock
63837-11-6
References
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Molino, Bruce F.; Liu, Shuang; Guzzo, Peter R.; Beck, James P. Patent: US2006/52378 A1, 2006 ; Location in patent: Page/Page column 108 ; US 20060052378 A1
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Route3
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110704-51-3
- ~47%
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In-stock
63837-11-6
References
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Mylari; Larson; Beyer; Zembrowski; Aldinger; Dee; Siegel; Singleton Journal of Medicinal Chemistry, 1991 , vol. 34, # 1 p. 108 - 122
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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 12.89
- LogP 3.36722
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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