Lot numbers can be found on the outside label of a product:
7-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione
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CAS No. 40928-13-0
- Cat. No. CS-W015665
- Purity≥97%
- MDL No.MFCD00090431
*For research and further manufacturing use only, not for direct human use.
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Structure of 40928-13-0
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General Information
- CAS No. 40928-13-0
- Cat. No. CS-W015665
- Purity ≥97%
- MDL No. MFCD00090431
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄ClNO₃
- Molecular Weight 197.57
- Synonym(s) 7-chloro-2H-3,1-benzoxazine-2,4(1H)-dione
- SMILES ClC1=CC2=C(C=C1)C(=O)OC(=O)N2
Description
7-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione is a heterocyclic compound featuring a chlorine substituent at the 7-position of a fused oxazine core. This electron-deficient scaffold integrates readily into synthetic sequences requiring stable, polarizable ring systems. The molecule exhibits bench-stable behavior and compatibility with diverse reaction conditions.
Application
7-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione serves as a versatile heterocyclic building block in medicinal chemistry, enabling efficient access to substituted benzoxazines via nucleophilic displacement and cyclization reactions. Its chloro substituent at the C7 position enhances electrophilicity for downstream functionalization, while the fused oxazine-dione core provides structural rigidity and metabolic stability. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis campaigns in API development.
Synthesis
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Route1
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75-44-5 -
89-77-0 - ~93%
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In-stock
40928-13-0
References
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Rotella, David P.; Sun, Zhong; Zhu, Yeheng; Krupinski, John; Pongrac, Ronald; Seliger, Laurie; Normandin, Diane; Macor, John E. Journal of Medicinal Chemistry, 2000 , vol. 43, # 7 p. 1257 - 1263
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Route2
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75-44-5
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In-stock
497-19-8 -
89-77-0
- ~92%
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In-stock
40928-13-0
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252232-80-7
References
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Bristol-Myers Squibb Company Patent: US6087368 A1, 2000 ; US 6087368 A
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Route3
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32315-10-9
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89-77-0
- ~81%
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In-stock
40928-13-0
References
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Carter, Malcolm C.; Alber, Dagmar G.; Baxter, Robert C.; Bithell, Sian K.; Budworth, Jo; Chubb, Ann; Cockerill, G. Stuart; Dowdell, Verity C. L.; Henderson, Elisa A.; Keegan, Sally J.; Kelsey, Richard D.; Lockyer, Michael J.; Stables, Jeremy N.; Wilson, Lara J.; Powell, Kenneth L. Journal of Medicinal Chemistry, 2006 , vol. 49, # 7 p. 2311 - 2319
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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-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 63.07
- LogP 1.1347
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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