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7-Hydroxy-4-methyl-8-nitrocoumarin - 10mM in DMSO, high purity , CAS No.19037-69-5
Basic Description
Synonyms
7-Hydroxy-4-methyl-8-nitrocoumarin | 19037-69-5 | 7-Hydroxy-4-methyl-8-nitro-2H-chromen-2-one | 7-hydroxy-4-methyl-8-nitrochromen-2-one | 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-8-nitro- | CHEMBL259890 | NSC382373 | SCHEMBL981095 | DTXSID80418780 | BGUBUSIGKOWDPO-UHFFFAO
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Hydroxycoumarins
Intermediate Tree Nodes
Not available
Direct Parent
7-hydroxycoumarins
Alternative Parents
1-benzopyrans Nitroaromatic compounds Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organic salts Organic cations
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
7-hydroxycoumarin - Benzopyran - 1-benzopyran - Nitroaromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
7-hydroxy-4-methyl-8-nitrochromen-2-one
INCHI
InChI=1S/C10H7NO5/c1-5-4-8(13)16-10-6(5)2-3-7(12)9(10)11(14)15/h2-4,12H,1H3
InChIKey
BGUBUSIGKOWDPO-UHFFFAOYSA-N
Smiles
CC1=CC(=O)OC2=C1C=CC(=C2[N+](=O)[O-])O
Isomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2[N+](=O)[O-])O
WGK Germany
3
Molecular Weight
221.17
Reaxy-Rn
225171
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=225171&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
254-259 °C
Molecular Weight
221.170 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
0
Exact Mass
221.032 Da
Monoisotopic Mass
221.032 Da
Topological Polar Surface Area
92.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
359.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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