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6,8-Dihydroxy-3-methylisocoumarin - ≥95% (LC/MS-UV), high purity , CAS No.1204-37-1
Basic Description
Synonyms
BDBM50485548 | Q27105447 | C03830 | AC1NQXBQ | 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- | 6,8-dihydroxy-3-methyl-1H-isochromen-1-one | AKOS022643888 | InChI=1/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H | DTXSID50415064 | 6,8-Dihydr
Specifications & Purity
≥95%(LC/MS-UV)
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Description
Typcially isolated from endophytic fungus}
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumarin - Benzopyran - 2-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
External Descriptors
isocoumarins
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.
Associated Targets(Human)
Associated Targets(non-human)
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
6,8-dihydroxy-3-methylisochromen-1-one
INCHI
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
InChIKey
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
Smiles
CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
Isomeric SMILES
CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
Molecular Weight
192.17
Reaxy-Rn
146071
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=146071&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO: 1mg/mL
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
192.170 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
192.042 Da
Monoisotopic Mass
192.042 Da
Topological Polar Surface Area
66.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
284.000
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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