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3040-20-8 molecular structure
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2-oxo-2H-pyran-3-carboxylic acid

ChemBase ID: 87359
Molecular Formular: C6H4O4
Molecular Mass: 140.09356
Monoisotopic Mass: 140.01095861
SMILES and InChIs

SMILES:
o1cccc(c1=O)C(=O)O
Canonical SMILES:
OC(=O)c1cccoc1=O
InChI:
InChI=1S/C6H4O4/c7-5(8)4-2-1-3-10-6(4)9/h1-3H,(H,7,8)
InChIKey:
JZLDUSDULLYAGM-UHFFFAOYSA-N

Cite this record

CBID:87359 http://www.chembase.cn/molecule-87359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2H-pyran-3-carboxylic acid
IUPAC Traditional name
2-oxopyran-3-carboxylic acid
Synonyms
3-Carboxy-2H-pyran-2-one
2-Oxo-2H-pyran-3-carboxylic acid
CAS Number
3040-20-8
PubChem SID
162074464
PubChem CID
819063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30775 external link Add to cart Please log in.
Data Source Data ID
PubChem 819063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5057085  H Acceptors
H Donor LogD (pH = 5.5) -1.6529204 
LogD (pH = 7.4) -3.0404072  Log P 0.3332656 
Molar Refractivity 32.1698 cm3 Polarizability 11.998467 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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