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480-33-1 molecular structure
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8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

ChemBase ID: 128249
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
CC1Cc2c(c(ccc2)O)C(=O)O1
Canonical SMILES:
CC1Cc2cccc(c2C(=O)O1)O
InChI:
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
InChIKey:
KWILGNNWGSNMPA-UHFFFAOYSA-N

Cite this record

CBID:128249 http://www.chembase.cn/molecule-128249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
IUPAC Traditional name
mellein
Synonyms
(-)-mellein
(R)-(-)-Mellein
Ochracin
3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one
Mellein
CAS Number
480-33-1
PubChem SID
162222558
PubChem CID
28516
Wikipedia Title
Mellein

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.652554  H Acceptors
H Donor LogD (pH = 5.5) 2.5795906 
LogD (pH = 7.4) 2.5772188  Log P 2.579621 
Molar Refractivity 47.7926 cm3 Polarizability 18.318508 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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