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2555-20-6 molecular structure
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8-methoxy-2-oxo-2H-chromene-3-carboxylic acid

ChemBase ID: 25010
Molecular Formular: C11H8O5
Molecular Mass: 220.17822
Monoisotopic Mass: 220.03717336
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1)cccc2OC)C(=O)O
Canonical SMILES:
COc1cccc2c1oc(=O)c(c2)C(=O)O
InChI:
InChI=1S/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)
InChIKey:
SFAPWVZFUHJZIC-UHFFFAOYSA-N

Cite this record

CBID:25010 http://www.chembase.cn/molecule-25010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methoxy-2-oxo-2H-chromene-3-carboxylic acid
IUPAC Traditional name
8-methoxy-2-oxochromene-3-carboxylic acid
Synonyms
8-Methoxy-2-oxo-2H-chromene-3-carboxylic acid
CAS Number
2555-20-6
MDL Number
MFCD01116499
PubChem SID
160988317
PubChem CID
234562

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0063884  H Acceptors
H Donor LogD (pH = 5.5) -1.2438189 
LogD (pH = 7.4) -2.2608974  Log P 1.2129314 
Molar Refractivity 54.0861 cm3 Polarizability 20.660362 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214 - 216 °C expand Show data source
Partition Coefficient
1.552 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
Purity
>95% expand Show data source
95% expand Show data source
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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