4-amino-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 14095
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: c1(c(non1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nonc1N
• InChI: InChI=1S/C3H4N4O2/c4-2-1(3(5)8)6-9-7-2/h(H2,4,7)(H2,5,8)
• InChIKey: NQUIGUVMOCOCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Amino-3-furazanecarboxamide; 4-Amino-1,2,5-oxadiazole-3-carboxamide

Database IDs

• CAS Number: 13300-88-4
• MDL Number: MFCD00460523
• PubChem SID: 160977402
• PubChem CID: 541913

CALCULATED PROPERTIES

• Acid pKa: 10.787233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78588474
• LogD (pH = 7.4): -0.7857288
• Log P: -0.7858867
• Molar Refractivity: 30.1489 cm^3
• Polarizability: 9.740262 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false