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1634-34-0 molecular structure
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1-(2,6-dihydroxy-4-methylphenyl)ethan-1-one

ChemBase ID: 175913
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)C(=O)C)O)C
Canonical SMILES:
Cc1cc(O)c(c(c1)O)C(=O)C
InChI:
InChI=1S/C9H10O3/c1-5-3-7(11)9(6(2)10)8(12)4-5/h3-4,11-12H,1-2H3
InChIKey:
CUYUORWXJSURNV-UHFFFAOYSA-N

Cite this record

CBID:175913 http://www.chembase.cn/molecule-175913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dihydroxy-4-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(2,6-dihydroxy-4-methylphenyl)ethanone
Synonyms
1-(2,6-Dihydroxy-4-methylphenyl)ethanone
2',6'-Dihydroxy-4'-methylacetophenone
p-Orcacetophenone
CAS Number
1634-34-0
PubChem SID
164231823
PubChem CID
10419531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O674500 external link Add to cart
PubChem 10419531 external link
Data Source Data ID Price
TRC
O674500 external link Add to cart Please log in.
Data Source Data ID
PubChem 10419531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.084084  H Acceptors
H Donor LogD (pH = 5.5) 2.7371728 
LogD (pH = 7.4) 2.7362926  Log P 2.737184 
Molar Refractivity 45.4638 cm3 Polarizability 17.054838 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O674500 external link
p-Orcacetophenone is an acetophenone derivative used in the preparation of sodium glucose co-transporter 2 inhibitors as antidiabetic agents.

REFERENCES

REFERENCES

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  • • Zhang, X. et al.: Bioorg. Med. Chem., 15, 5202 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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