Basic information
- CAS
520-33-2- Standard SMILES
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O- InChIKey
AIONOLUJZLIMTK-UHFFFAOYSA-N- Molecular formula
- C16H14O6
- Average molar mass
- 302.28 g/mol
- Monoisotopic mass
- 302.07903817
Overview
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- IUPAC
- 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
- English name
- (2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone, 3',5,7-Trihydroxy-4-methoxyflavanone
- Molecular formula
- C16H14O6
- Molecular weight
- 302.28
Names & synonyms
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-oneRefChem:528235639-186-969097-99-0(Rac)-Hesperetinrac-Hesperetin(+/-)-HesperetinNSC641520CHEMBL88169MLS002667896hesperetine
Show more names
(±)-HesperetinHesperetin, 97%+(R,S)-hesperetin13C-rac-HesperetinAmiloride Impurity 8rac-Hesperetin-13C-d3rac- Diossmin EP Impurity GRac-Hesperetin (Diosmin Impurity G)
ACon1_002327HY-N0168ANSC576545,3'-Trihydroxy-4'-methoxyflavanoneNSC-641520NCGC00095618-015,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanoneNCI60_014043
Database identifiers
- CAS
520-33-2、69097-99-0
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 413
Experimental & physicochemical properties
Collision Cross Section163.36 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 227 · 227-232°C
- Boiling point
- 586.2 · 586.2±50.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- FEMA
- 4313 · 4313 | 5,7-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)CHROMAN-4-ONE
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL, · ethanol: soluble50mg/mL, clear to almost clear, colorless to slightly yellow
- form
- powder (with a light tan cast)
- pka
- 7.49 · 7.49±0.40(Predicted)
- color
- Pale Yellow to Light Brown
- biological source
- synthetic
- JECFA Number
- 2024 · 2024
- Major Application
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 94.7% (89 of 94) of all reports.
Not Classified
Aggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
UsesHesperetin has been used as a standard in studies involving the cytotoxic effect of hesperetin on doxorubicin-resistant MCF-7 cells using enzyme-linked immunosorbent assay (ELISA) technique.
General DescriptionHesperetin is an aglycon form of flavonoid, which can be found in peels of citrus fruits.
Suppliers34 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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