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7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one - 98%, high purity , CAS No.75187-63-2
Basic Description
Synonyms
75187-63-2 | 7,8,4'-Trihydroxyisoflavone | 8-Hydroxydaidzein | 7,8-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one | 7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one | 7,8-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one | 4',7,8-Trihydroxyisoflavone | MFCD00885567 | NSC678112 |
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isoflavonoids
Subclass
Isoflav-2-enes
Intermediate Tree Nodes
Not available
Direct Parent
Isoflavones
Alternative Parents
Hydroxyisoflavonoids Chromones Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Hydroxyisoflavonoid - Isoflavone - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
External Descriptors
Isoflavonoids
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
Pubchem Sid
504763853
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763853
IUPAC Name
7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
INCHI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
InChIKey
BMZFZTMWBCFKSS-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O
Isomeric SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O
WGK Germany
3
Molecular Weight
270.24
Reaxy-Rn
1291608
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1291608&ln=
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO: 10 mg/mL, clear
Flash Point(°C)
218.1°C
Boil Point(°C)
558.2°C at 760 mmHg
Molecular Weight
270.240 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
270.053 Da
Monoisotopic Mass
270.053 Da
Topological Polar Surface Area
87.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
410.000
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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