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2503-44-8 molecular structure
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1-(3,4-dihydroxyphenyl)propan-2-one

ChemBase ID: 167862
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CC(=O)C)O)O
Canonical SMILES:
CC(=O)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3
InChIKey:
JQXBETDGCMQLMK-UHFFFAOYSA-N

Cite this record

CBID:167862 http://www.chembase.cn/molecule-167862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dihydroxyphenyl)propan-2-one
IUPAC Traditional name
1-(3,4-dihydroxyphenyl)propan-2-one
Synonyms
1-(3,4-Dihydroxyphenyl)-2-propanone
1-(3',4'-Dihydroxyphenyl)-2-propanone
3,4-Dihydroxyphenylacetone
3',4'-Dihydroxyphenylacetone
CAS Number
2503-44-8
PubChem SID
162261995
PubChem CID
2762430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D454300 external link Add to cart
PubChem 2762430 external link
Data Source Data ID Price
TRC
D454300 external link Add to cart Please log in.
Data Source Data ID
PubChem 2762430 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.272593  H Acceptors
H Donor LogD (pH = 5.5) 1.3334161 
LogD (pH = 7.4) 1.327742  Log P 1.333489 
Molar Refractivity 44.8785 cm3 Polarizability 17.14462 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Thick Yellow Oil expand Show data source
Melting Point
68-70°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D454300 external link
A metabolite of 3,4-methylenedioxyethylamphetamine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ricaurte, G., et al.: Brain Res., 446, 165 (1986)
  • • Colado, M., et al.: Br. J. Pharmacol., 111, 131 (1986)
  • • Helmlin, H., et al.: J. Anal. Toxicol., 20, 432 (1986)
  • • Maurer, H., et al.: Ther. Drug Monit.,
  • • Nichols, D., et al.: J. Med. Chem., 29, 2009 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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