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58344-27-7 molecular structure
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(1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one

ChemBase ID: 170764
Molecular Formular: C14H18O3
Molecular Mass: 234.29092
Monoisotopic Mass: 234.12559444
SMILES and InChIs

SMILES:
c1c(c(cc(c1)/C=C/C(=O)C(C)(C)C)OC)O
Canonical SMILES:
COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O
InChI:
InChI=1S/C14H18O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5-9,15H,1-4H3/b8-6+
InChIKey:
HQCPXGCKNBVMPN-SOFGYWHQSA-N

Cite this record

CBID:170764 http://www.chembase.cn/molecule-170764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
IUPAC Traditional name
(1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
Synonyms
1-(4-Hydroxy-3-methoxyphenyl)-4,4-dimethyl-1-penten-3-one
CAS Number
58344-27-7
PubChem SID
164226674
PubChem CID
6446390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946375 external link Add to cart
PubChem 6446390 external link
Data Source Data ID Price
TRC
H946375 external link Add to cart Please log in.
Data Source Data ID
PubChem 6446390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.509968  H Acceptors
H Donor LogD (pH = 5.5) 3.8039694 
LogD (pH = 7.4) 3.8006754  Log P 3.8040116 
Molar Refractivity 68.7575 cm3 Polarizability 26.242464 Å3
Polar Surface Area 46.53 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
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
104-106°C expand Show data source
Storage Condition
Refrigerator 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 - H946375 external link
Intermediate in the preparation of Stiripentol metabolites.

REFERENCES

REFERENCES

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  • • Moreland, T., et al.: Drug Metab. Disposition, 14, 654 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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