4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid
Basic information
- CAS
66313-36-8- Standard SMILES
O=C(O)c1no[nH]c1=O- InChIKey
IBRWUZLLHSXPKL-UHFFFAOYSA-N- Molecular formula
- C3H2N2O4
- Average molar mass
- 130.06 g/mol
- Monoisotopic mass
- 130.00145655
Overview
a selective inhibitor of lactate dehydrogenase; structure in first source
Names & identifiers
- Preferred name
- 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid
- IUPAC
- 4-oxo-1,2,5-oxadiazole-3-carboxylic acid
- English name
- 4-Hydroxy-furazan-3-carboxylic acid
- Molecular formula
- C3H2N2O4
- Molecular weight
- 130.06
Names & synonyms
4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID66313-36-8OXD1 cpdRefChem:5236684-Hydroxy-furazan-3-carboxylic acid4-oxo-1,2,5-oxadiazole-3-carboxylic acidCHEMBL12350454-Oxo-4,5-dihydro-1,2,5-oxadiazole-3-carboxylic acidOXQ1,2,5-oxadiazole, OXD1SCHEMBL1043406BDBM23232
Show more names
IBRWUZLLHSXPKL-UHFFFAOYSA-N1,2,5-Oxadiazole-3-carboxylic acid, 4,5-dihydro-4-oxo-
BDBM50609128AKOS000301440AT24212DB02401PD008365ST077901CS-0366806NS00070274
Database identifiers
- CAS
66313-36-8- PubChem CID
- 448650
- ChEMBL
CHEMBL1235045- Nikkaji
- J2.078.094K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 196
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 175 · 175-176 °C
- Density
- 2.17 · 2.17±0.1 g/cm3(Predicted)
- pka
- 2.27 · 2.27±0.20(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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