4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase ID: 2140
• Molecular Formular: C3H2N2O4
• Molecular Mass: 130.05898
• Monoisotopic Mass: 130.00145655
• SMILES: OC(=O)c1nonc1O
• Canonical SMILES: OC(=O)c1nonc1O
• InChI: InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
• InChIKey: IBRWUZLLHSXPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-Hydroxy-furazan-3-carboxylic acid; 4-Hydroxy-1,2,5-Oxadiazole-3-Carboxylic Acid

Database IDs

• MDL Number: MFCD00604387
• PubChem SID: 160965594; 46505730
• PubChem CID: 448650

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4046862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0576425
• LogD (pH = 7.4): -4.5381494
• Log P: 0.5464165
• Molar Refractivity: 25.6072 cm^3
• Polarizability: 8.891626 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: -0.45
• Solubility (Water): 4.65e+01 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

DrugBank - DB02401

Drug information: experimental