5-Hydroxyflavone
Basic information
- CAS
491-78-1- Standard SMILES
O=c1cc(-c2ccccc2)oc2cccc(O)c12- InChIKey
IYBLVRRCNVHZQJ-UHFFFAOYSA-N- Molecular formula
- C15H10O3
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.06299418
Overview
5-Hydroxyflavone is a member of flavones.
Names & identifiers
- Preferred name
- 5-Hydroxyflavone
- IUPAC
- 5-hydroxy-2-phenylchromen-4-one
- English name
- 5-HYDROXYFLAVONE
- Molecular formula
- C15H10O3
- Molecular weight
- 238.24
Names & synonyms
5-Hydroxyflavone491-78-1Primuletin5-hydroxy-2-phenylchromen-4-oneNSC-267455-Hydroxy-2-phenyl-4-benzopyrone378AE9MHL3DTXSID90197690RefChem:102882DTXCID50120181207-743-15-hydroxy-2-phenyl-4H-chromen-4-one
Show more names
HydroxyflavoneNSC 26745PRIMVERIN(SH)5-hydroxyflavonoidTIMTEC-BB SBB0007685-Hydroxyflavone>5-Hydroxyflavone,97%
5-Hydroxy-2-phenylchromoneMFCD000169445-Hydroxy-2-phenyl-chromen-4-oneFLAVONE, 5-HYDROXY-MLS002639146NSC26745HYDROXYFLAVONE, 5-Oprea1_688541
Database identifiers
- CAS
491-78-1- PubChem CID
- 68112
- DTXSID
DTXSID90197690- ChEMBL
CHEMBL16807- ChEBI
CHEBI:172638- UNII
- 378AE9MHL3
- EC Number
- 207-743-1
- Nikkaji
- J3.804.377C、J94.471H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 355
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
LogP3.39
Collision Cross Section
159.55 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
147.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 158 · 158-160°C
- Boiling point
- 425 · 425.0±45.0 °C(Predicted)
- Density
- 1.34 · 1.340±0.06 g/cm3(Predicted)
- pka
- 6.76 · 6.76±0.40(Predicted)
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- BRN
- 194429 · 194429
- InChI
- 1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
- InChIKey
- IYBLVRRCNVHZQJ-UHFFFAOYSA-N
- SMILES
- Oc1cccc2OC(=CC(=O)c12)c3ccccc3
- LogP
- 4.3 · 4.300
- CAS DataBase Reference
- 491 · 491-78-1(CAS DataBase Reference)
- FDA UNII
- 378 AE9MHL3 · 378AE9MHL3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-36/37/39-27-37
- WGK Germany
- 3 · 3
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29329990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39-27-37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Metabolism/Metabolites5-Hydroxyflavone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid.
Applications
UsesReactant involved in:• ;Condensation reactions for synthesis of copper(II) complexes as bioactive molecules to combat antioxidants1• ;Thermal behavior studies of vanadyl complexes with flavone derivatives in terms of insulin-mimetic agents2• ;O-methylation with di-Me carbonate3• ;DFT studies on excited-state intramolecular proton transfer4
UsesReactant involved in:Condensation reactions for synthesis of copper(II) complexes as bioactive molecules to combat antioxidantsThermal behavior studies of vanadyl complexes with flavone derivatives in terms of insulin-mimetic agentsO-methylation with di-Me carbonateDFT studies on excited-state intramolecular proton transfer
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 5-Hydroxyflavone is a member of flavones.
Suppliers
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Related reactions
11 records
Compound notes
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