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

• ChemBase ID: 18772
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: c1(c(non1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1nonc1N
• InChI: InChI=1S/C4H6N4O2/c1-6-4(9)2-3(5)8-10-7-2/h1H3,(H2,5,8)(H,6,9)
• InChIKey: NIKIVUSRYOJGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-amino-N-methyl-1,2,5-oxadiazole-3-carboxamide; 4-Amino-furazan-3-carboxylic acid methylamide

Database IDs

• CAS Number: 30720-84-4
• MDL Number: MFCD08059796
• PubChem SID: 160982079
• PubChem CID: 6486623

CALCULATED PROPERTIES

• Acid pKa: 11.224349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5622114
• LogD (pH = 7.4): -0.5622683
• Log P: -0.5622106
• Molar Refractivity: 35.0456 cm^3
• Polarizability: 11.521051 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false