Lot numbers can be found on the outside label of a product:
6-Bromoisoquinoline-1,3(2H,4H)-dione
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CAS No. 501130-49-0
- Cat. No. CS-0210877
- Purity≥98%
- MDL No.MFCD12755363
*For research and further manufacturing use only, not for direct human use.
Structure of 501130-49-0
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General Information
- CAS No. 501130-49-0
- Cat. No. CS-0210877
- Purity ≥98%
- MDL No. MFCD12755363
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆BrNO₂
- Molecular Weight 240.05
- Synonym(s) tert-butyl 3-allyl-3-hydroxyazetidine-39-carboxylate
- SMILES O=C1NC(CC2=CC(Br)=CC=C12)=O
Description
6-Bromoisoquinoline-1,3(2H,4H)-dione features a brominated isoquinoline core with dual carbonyl groups, enabling direct functionalization in cross-coupling and heterocycle synthesis. The electron-deficient framework facilitates nucleophilic addition, while the bench-stable crystalline form simplifies handling in medicinal chemistry workflows.
Application
6-Bromoisoquinoline-1,3(2H,4H)-dione serves as a versatile building block in heterocyclic synthesis, enabling direct functionalization at the 6-position via palladium-catalyzed cross-coupling. The dione moiety provides enhanced solubility and stability compared to related scaffolds, while maintaining compatibility with common protecting group strategies. Its bench-stable crystalline form facilitates handling and purification, making it well-suited for iterative synthetic campaigns in medicinal chemistry and process development.
Synthesis
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Route1
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943749-63-1 - ~84%
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In-stock
501130-49-0
References
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Tsou, Hwei-Ru; Otteng, Mercy; Tran, Tritin; Floyd Jr., M. Brawner; Reich, Marvin; Birnberg, Gary; Kutterer, Kristina; Ayral-Kaloustian, Semiramis; Ravi, Malini; Nilakantan, Ramaswamy; Grillo, Mary; McGinnis, John P.; Rabindran, Sridhar K. Journal of Medicinal Chemistry, 2008 , vol. 51, # 12 p. 3507 - 3525
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Route2
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501130-36-5 - ~61%
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In-stock
501130-49-0
References
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Quiclet-Sire, Beatrice; Zard, Samir Z. Chemical Communications, 2002 , # 20 p. 2306 - 2307
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Route3
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943749-63-1
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In-stock
57-13-6 - ~80%
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In-stock
501130-49-0
References
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Mayer, Scott C.; Banker, Annette L.; Boschelli, Frank; Di, Li; Johnson, Mark; Kenny, Cynthia Hess; Krishnamurthy, Girija; Kutterer, Kristina; Moy, Franklin; Petusky, Susan; Ravi, Malini; Tkach, Diane; Tsou, Hwei-Ru; Xu, Weixin Bioorganic and Medicinal Chemistry Letters, 2008 , vol. 18, # 12 p. 3641 - 3645
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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-H320-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 46.17
- LogP 1.2616
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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