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48113-77-5 molecular structure
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1,2,5-oxadiazole-3,4-dicarboxylic acid

ChemBase ID: 11076
Molecular Formular: C4H2N2O5
Molecular Mass: 158.06908
Monoisotopic Mass: 157.99637117
SMILES and InChIs

SMILES:
c1(c(non1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1nonc1C(=O)O
InChI:
InChI=1S/C4H2N2O5/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)
InChIKey:
DVGGYXXTNYZERM-UHFFFAOYSA-N

Cite this record

CBID:11076 http://www.chembase.cn/molecule-11076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,5-oxadiazole-3,4-dicarboxylic acid
IUPAC Traditional name
1,2,5-oxadiazole-3,4-dicarboxylic acid
Synonyms
1,2,5-oxadiazole-3,4-dicarboxylic acid
Furazan-3,4-dicarboxylic acid
CAS Number
48113-77-5
MDL Number
MFCD00461520
PubChem SID
160974383
PubChem CID
1419097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1419097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8185296  H Acceptors
H Donor LogD (pH = 5.5) -2.5031347 
LogD (pH = 7.4) -5.7928286  Log P -0.35104245 
Molar Refractivity 30.197 cm3 Polarizability 10.742792 Å3
Polar Surface Area 113.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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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