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3602-54-8 molecular structure
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1-(2,4-dihydroxy-6-methoxyphenyl)ethan-1-one

ChemBase ID: 304118
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)C(=O)C)OC)O
Canonical SMILES:
COc1cc(O)cc(c1C(=O)C)O
InChI:
InChI=1S/C9H10O4/c1-5(10)9-7(12)3-6(11)4-8(9)13-2/h3-4,11-12H,1-2H3
InChIKey:
IETZAWFZIAOWQX-UHFFFAOYSA-N

Cite this record

CBID:304118 http://www.chembase.cn/molecule-304118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxy-6-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dihydroxy-6-methoxyphenyl)ethanone
Synonyms
2,4-Dihydroxy-6-methoxyacetophenone
CAS Number
3602-54-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00196
Data Source Data ID Price
BioBioPha
BBP00196 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9377813  H Acceptors
H Donor LogD (pH = 5.5) 1.4145207 
LogD (pH = 7.4) 1.3061458  Log P 1.4160914 
Molar Refractivity 46.8858 cm3 Polarizability 17.8427 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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