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20426-12-4 molecular structure
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(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one

ChemBase ID: 75966
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
O=C(c1ccccc1)/C=C/c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1ccccc1
InChI:
InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H
InChIKey:
PWWCDTYUYPOAIU-UHFFFAOYSA-N

Cite this record

CBID:75966 http://www.chembase.cn/molecule-75966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
IUPAC Traditional name
(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
4-hydroxychalcone
Synonyms
p-Hydroxyphenyl styryl ketone
4'-Hydroxychalcone
4-Hydroxychalcone 98%
4-HYDROXYBENZYLIDENEACETOPHENONE
2-(4-Hydroxybenzylidene)acetophenone
4-Hydroxychalcone
4-羟基查耳酮
CAS Number
20426-12-4
2657-25-2
EC Number
000-000-0
MDL Number
MFCD00016488
Beilstein Number
2049155
PubChem SID
162040884
PubChem CID
5282361

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.035391  H Acceptors
H Donor LogD (pH = 5.5) 3.5866342 
LogD (pH = 7.4) 3.5768783  Log P 3.58676 
Molar Refractivity 68.8579 cm3 Polarizability 25.955122 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
183-185°C expand Show data source
183-185°C expand Show data source
RTECS
UD1675000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
Mechanism of Action
Glutathione reductase inhibitor expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Biological Source
Constit. of Glycyrrhiza glabra roots expand Show data source
Application(s)
Antibacterial expand Show data source
Tuberculostatic expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206573 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shriner, R.L. et al., J.A.C.S., 1930, 52, 2538-2540, (synth)
  • • Peyron, L., C. R. Hebd. Seances Acad. Sci., 1963, 257, 235, (isol, deriv)
  • • Wittmann, H. et al., Monatsh. Chem., 1966, 97, 896-904, (uv)
  • • Dinya, Z. et al., Acta Chim. Acad. Sci. Hung., 1972, 73, 453-467, (ir)
  • • Sasse, A. et al., Arch. Pharm. (Weinheim, Ger.), 2001, 334, 45-52, (synth, pmr)
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PATENTS

PATENTS

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INTERNET

INTERNET

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