1,2,5-oxadiazole-3,4-dicarboxylic acid

• ChemBase ID: 11076
• Molecular Formular: C4H2N2O5
• Molecular Mass: 158.06908
• Monoisotopic Mass: 157.99637117
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 48113-77-5
• MDL Number: MFCD00461520
• PubChem SID: 160974383
• PubChem CID: 1419097

CALCULATED PROPERTIES

• Acid pKa: 3.8185296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5031347
• LogD (pH = 7.4): -5.7928286
• Log P: -0.35104245
• Molar Refractivity: 30.197 cm^3
• Polarizability: 10.742792 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false