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386704-10-5 molecular structure
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7-hydroxy-4-(pyridin-2-yl)-2H-chromen-2-one

ChemBase ID: 10061
Molecular Formular: C14H9NO3
Molecular Mass: 239.22616
Monoisotopic Mass: 239.05824315
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(cc(=O)o2)c1ncccc1)O
Canonical SMILES:
Oc1ccc2c(c1)oc(=O)cc2c1ccccn1
InChI:
InChI=1S/C14H9NO3/c16-9-4-5-10-11(12-3-1-2-6-15-12)8-14(17)18-13(10)7-9/h1-8,16H
InChIKey:
WJXWVAVFUWNSBN-UHFFFAOYSA-N

Cite this record

CBID:10061 http://www.chembase.cn/molecule-10061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-hydroxy-4-(pyridin-2-yl)-2H-chromen-2-one
IUPAC Traditional name
7-hydroxy-4-(pyridin-2-yl)chromen-2-one
Synonyms
7-Hydroxy-4-(pyridin-2-yl)coumarin
CAS Number
386704-10-5
MDL Number
MFCD01941327
PubChem SID
160973368
PubChem CID
5706571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5937853  H Acceptors
H Donor LogD (pH = 5.5) 2.0728881 
LogD (pH = 7.4) 1.868025  Log P 2.0811708 
Molar Refractivity 74.5533 cm3 Polarizability 24.991146 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>250°C(dec) expand Show data source
>250(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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