Lot numbers can be found on the outside label of a product:
3-oxo-4H-1,4-benzoxazine-6-carbonitrile
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CAS No. 134997-74-3
- Cat. No. CS-0062066
- Purity≥96%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 134997-74-3
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General Information
- CAS No. 134997-74-3
- Cat. No. CS-0062066
- Purity ≥96%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆N₂O₂
- Molecular Weight 174.16
- Synonym(s) 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonitrile
- SMILES N#CC1=CC=2NC(COC2C=C1)=O
Description
3-Oxo-4H-1,4-benzoxazine-6-carbonitrile features a fused heterocyclic core with a ketone at the 3-position and a nitrile group at the 6-position, enabling its use in synthetic transformations requiring electron-deficient aromatic systems. This scaffold integrates readily into complex molecular architectures due to its stability and functional group compatibility.
Application
3-Oxo-4H-1,4-benzoxazine-6-carbonitrile serves as a versatile heterocyclic building block for medicinal chemistry and process development. Its fused oxazine core exhibits robust bench stability and tolerates a range of functional groups, enabling efficient derivatization via nucleophilic substitution, amidation, or reduction. The nitrile and carbonyl functionalities facilitate downstream transformations, including ring expansion and cyclization, making it a practical scaffold for constructing bioactive molecules in high-throughput synthesis workflows.
Synthesis
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Route1
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In-stock
24036-52-0 -
557-21-1 - ~86%
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In-stock
134997-74-3
References
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ALANTOS PHARMACEUTICALS HOLDING, INC. Patent: WO2008/63671 A2, 2008 ; Location in patent: Page/Page column 174 ; WO 2008/063671 A2
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Route2
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In-stock
14543-43-2 -
598-21-0
- ~71%
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In-stock
134997-74-3
References
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ASTRAZENECA AB; ASTRAZENECA UK LIMITED Patent: WO2006/134378 A1, 2006 ; Location in patent: Page/Page column 86 ; WO 2006/134378 A1
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Route3
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In-stock
14543-43-2
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79-04-9
- ~59%
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In-stock
134997-74-3
References
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Abbott GmbH and Co. KG Patent: US7049312 B1, 2006 ; Location in patent: Page/Page column 117 ; US 7049312 B1
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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 62.12
- LogP 0.88918
- H_Acceptors 3
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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