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

• ChemBase ID: 59214
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: o1c(nnc1N)C(=N)N
• Canonical SMILES: Nc1nnc(o1)C(=N)N
• InChI: InChI=1S/C3H5N5O/c4-1(5)2-7-8-3(6)9-2/h(H3,4,5)(H2,6,8)
• InChIKey: IVMIZMPGFHHODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064587
• PubChem SID: 162063977
• PubChem CID: 51342191

CALCULATED PROPERTIES

• Acid pKa: 12.345517
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9403709
• LogD (pH = 7.4): -1.9012764
• Log P: -1.8919771
• Molar Refractivity: 42.307 cm^3
• Polarizability: 10.479931 Å^3
• Polar Surface Area: 114.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false