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94451-48-6 molecular structure
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5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one

ChemBase ID: 306079
Molecular Formular: C17H14O5
Molecular Mass: 298.29006
Monoisotopic Mass: 298.08412355
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1C)oc(cc2=O)c1ccc(cc1)O)O)C)O
Canonical SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)O
InChI:
InChI=1S/C17H14O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-7,18,20-21H,1-2H3
InChIKey:
VDYGMHWAKRDYQR-UHFFFAOYSA-N

Cite this record

CBID:306079 http://www.chembase.cn/molecule-306079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one
IUPAC Traditional name
6,8-dimethylapigenin
Synonyms
6,8-Dimethylapigenin
Syzalterin
CAS Number
94451-48-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02798
Data Source Data ID Price
BioBioPha
BBP02798 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3342214  H Acceptors
H Donor LogD (pH = 5.5) 3.7272513 
LogD (pH = 7.4) 3.3839316  Log P 3.733532 
Molar Refractivity 82.9963 cm3 Polarizability 30.63011 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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