Lot numbers can be found on the outside label of a product:
7-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
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CAS No. 81721-86-0
- Cat. No. CS-0128103
- Purity≥95%
- MDL No.MFCD00090355
*For research and further manufacturing use only, not for direct human use.
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Structure of 81721-86-0
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General Information
- CAS No. 81721-86-0
- Cat. No. CS-0128103
- Purity ≥95%
- MDL No. MFCD00090355
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆N₂O₄
- Molecular Weight 194.14
- Synonym(s) 7-nitro-2H-1,4-benzoxazin-3(4H)-one
- SMILES O=C1COC2=CC([N+]([O-])=O)=CC=C2N1
Description
7-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one is a bench-stable, electron-deficient heterocycle featuring a fused oxazine core with a para-nitro group. This configuration enhances reactivity in nucleophilic substitution and facilitates integration into complex molecular architectures. The compound serves as a key intermediate in the synthesis of bioactive molecules and functional materials, particularly where redox-active or polarized moieties are required.
Application
7-Nitro-2H-benzo[b][1,4]oxazin-3(4H)-one serves as a versatile heterocyclic building block in medicinal chemistry, enabling the construction of bioactive scaffolds through standard functional group manipulations. Its nitro group facilitates downstream transformations such as reduction to an amine or participation in cross-coupling reactions. The oxazinone core exhibits bench stability and compatibility with diverse reaction conditions, supporting efficient synthesis of complex molecules.
Synthesis
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Route1
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79-04-9 -
121-88-0
- ~99%
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In-stock
81721-86-0
References
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Lee, Jeewoo; Tran, Phuong-Thao; Hoang, Van-Hai; Thorat, Shivaji A.; Kim, Sung Eun; Ann, Jihyae; Chang, Yu Jin; Nam, Dong Woo; Song, Hyundong; Mook-Jung, Inhee; Lee, Jiyoun Bioorganic and Medicinal Chemistry, 2013 , vol. 21, # 13 p. 3821 - 3830
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Route2
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105-36-2
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121-88-0
- ~82%
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In-stock
81721-86-0
References
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Shridhar; Gandhi Rao Synthesis, 1982 , vol. No. 11, p. 986 - 987
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Route3
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96-32-2
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121-88-0
- ~91%
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In-stock
81721-86-0
References
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PHARMACIA and UPJOHN COMPANY LLC Patent: WO2005/82897 A1, 2005 ; Location in patent: Page/Page column 29 ;
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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 81.47
- LogP 0.9257
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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