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120-08-1 molecular structure
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6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one

ChemBase ID: 112055
Molecular Formular: C11H10O4
Molecular Mass: 206.1947
Monoisotopic Mass: 206.0579088
SMILES and InChIs

SMILES:
Cc1c(C)c2c(oc1=O)cc(O)c(O)c2
Canonical SMILES:
Oc1cc2c(cc1O)oc(=O)c(c2C)C
InChI:
InChI=1S/C11H10O4/c1-5-6(2)11(14)15-10-4-9(13)8(12)3-7(5)10/h3-4,12-13H,1-2H3
InChIKey:
PXTMNPOEAJPRQE-UHFFFAOYSA-N

Cite this record

CBID:112055 http://www.chembase.cn/molecule-112055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one
IUPAC Traditional name
6,7-dihydroxy-3,4-dimethylchromen-2-one
Synonyms
DIMETHYL ESCULETIN
6,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one
CAS Number
120-08-1
PubChem SID
162097194
PubChem CID
16394696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16394696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8602552  H Acceptors
H Donor LogD (pH = 5.5) 1.8692969 
LogD (pH = 7.4) 1.7430167  Log P 1.8711741 
Molar Refractivity 54.1495 cm3 Polarizability 20.619865 Å3
Polar Surface Area 66.76 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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Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222356 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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