Lot numbers can be found on the outside label of a product:
3-Bromo-1H-indazole
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CAS No. 40598-94-5
- Cat. No. CS-W007434
- Purity≥97%
- MDL No.MFCD00159926
*For research and further manufacturing use only, not for direct human use.
Structure of 40598-94-5
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General Information
- CAS No. 40598-94-5
- Cat. No. CS-W007434
- Purity ≥97%
- MDL No. MFCD00159926
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₅BrN₂
- Molecular Weight 197.03
- Synonym(s) 3-Bromoindazole
- SMILES BrC1=N[NH]C2=CC=CC=C12
Description
3-Bromo-1H-indazole is a heterocyclic bromide featuring a fused bicyclic core with nitrogen atoms at key positions. This electron-deficient scaffold integrates readily into cross-coupling reactions, enabling efficient access to functionalized indazoles. The bromine substituent serves as a high-reactivity handle for palladium-catalyzed transformations under standard conditions.
Application
3-Bromo-1H-indazole serves as a versatile building block in medicinal chemistry, enabling palladium-catalyzed cross-coupling reactions to access biaryl and heteroaryl scaffolds. The bromine substituent offers high reactivity in standard Suzuki, Stille, and Negishi transformations, while the indazole core provides metabolic stability and favorable pharmacophore characteristics. Bench-stable and amenable to purification by flash chromatography, it facilitates efficient synthesis of complex nitrogen-containing heterocycles relevant to drug discovery programs.
Synthesis
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Route1
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In-stock
271-44-3 - ~80%
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In-stock
40598-94-5
References
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Bhagwat, Shripad S.; Satoh, Yoshitaka; Sakata, Steven T.; Buhr, Chris A.; Albers, Ronald; Sapienza, John; Plantevin, Veronique; Chao, Qi; Sahasrabudhe, Kiran; Ferri, Rachel Patent: US2002/103229 A1, 2002 ; US 20020103229 A1 Title/Abstract Full Text Show Details Bhagwat, Shripad S.; Satoh, Yoshitaka; Sakata, Steven T.; Buhr, Chris A.; Albers, Ronald; Sapienza, John; Plantevin, Veronique; Chao, Qi; Sahasrabudhe, Kiran; Ferri, Rachel Patent: US2004/127536 A1, 2004 ; Title/Abstract Full Text Show Details Bhagwat, Shripad S.; Satoh, Yoshitaka; Sakata, Steven T.; Buhr, Chris A.; Albers, Ronald; Sapienza, John; Plantevin, Veronique; Chao, Qi; Sahasrabudhe, Kiran; Ferri, Rachel; Narla, Rama K. Patent: US2005/9876 A1, 2005 ; US 20050009876 A1
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Route2
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2596-89-6 - ~%
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In-stock
40598-94-5
References
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Bamberger Chemische Berichte, 1899 , vol. 32, p. 1799 Justus Liebigs Annalen der Chemie, 1899 , vol. 305, p. 354 Anm. 10
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References
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Bamberger Chemische Berichte, 1899 , vol. 32, p. 1781
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS06
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Signal Word : Danger
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UN#: 2811
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Class : 6.1
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Packing Group : Ⅲ
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Hazard Statements : H301-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 28.68
- LogP 2.3254
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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