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491-78-1 molecular structure
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5-hydroxy-2-phenyl-4H-chromen-4-one

ChemBase ID: 92293
Molecular Formular: C15H10O3
Molecular Mass: 238.2381
Monoisotopic Mass: 238.06299418
SMILES and InChIs

SMILES:
o1c2cccc(c2c(=O)cc1c1ccccc1)O
Canonical SMILES:
Oc1cccc2c1c(=O)cc(o2)c1ccccc1
InChI:
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

Cite this record

CBID:92293 http://www.chembase.cn/molecule-92293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2-phenyl-4H-chromen-4-one
IUPAC Traditional name
5-hydroxyflavone
Synonyms
5-Hydroxy-2-phenylchromone
NSC 26745
5-Hydroxyflavone
Primuletin
5-Hydroxyflavone
羟基苯基苯并吡喃酮
5-羟基黄酮
CAS Number
491-78-1
EC Number
207-743-1
MDL Number
MFCD00016944
Beilstein Number
194429
PubChem SID
162078991
24895644
PubChem CID
68112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.446483  H Acceptors
H Donor LogD (pH = 5.5) 3.3089721 
LogD (pH = 7.4) 3.0383546  Log P 3.31382 
Molar Refractivity 68.9521 cm3 Polarizability 25.870543 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
156-160°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
rat ... Gabra2(29706) expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H4405 external link
包装
250 mg in poly bottle
Application
Reactant 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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