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23251-28-7 molecular structure
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7-hydroxy-4-(propan-2-yl)-2H-chromen-2-one

ChemBase ID: 232426
Molecular Formular: C12H12O3
Molecular Mass: 204.22188
Monoisotopic Mass: 204.07864424
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2)O)C(C)C
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)cc2C(C)C
InChI:
InChI=1S/C12H12O3/c1-7(2)10-6-12(14)15-11-5-8(13)3-4-9(10)11/h3-7,13H,1-2H3
InChIKey:
ZPZNGNXYGLIIKR-UHFFFAOYSA-N

Cite this record

CBID:232426 http://www.chembase.cn/molecule-232426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-4-(propan-2-yl)-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-4-isopropylchromen-2-one
Synonyms
7-Hydroxy-4-isopropyl-chromen-2-one
CAS Number
23251-28-7
MDL Number
MFCD04612954
PubChem SID
164288336
PubChem CID
5688256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06697 external link Add to cart Please log in.
Data Source Data ID
PubChem 5688256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7816815  H Acceptors
H Donor LogD (pH = 5.5) 2.5085266 
LogD (pH = 7.4) 2.3610766  Log P 2.5107768 
Molar Refractivity 56.9611 cm3 Polarizability 21.825258 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77 - 79°C expand Show data source
Hydrophobicity(logP)
3.05 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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