5-propyl-1,2,4-oxadiazol-3-amine

• ChemBase ID: 59225
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: o1c(nc(n1)N)CCC
• Canonical SMILES: CCCc1nc(no1)N
• InChI: InChI=1S/C5H9N3O/c1-2-3-4-7-5(6)8-9-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: FGVPQJAXBWVEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-propyl-1,2,4-oxadiazol-3-amine
• Synonyms: 5-Propyl-1,2,4-oxadiazol-3-amine

Database IDs

• CAS Number: 171006-99-8
• MDL Number: MFCD16556138
• PubChem SID: 162063988
• PubChem CID: 15209808

CALCULATED PROPERTIES

• Acid pKa: 13.46262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7692984
• LogD (pH = 7.4): 0.7693005
• Log P: 0.7693009
• Molar Refractivity: 34.9891 cm^3
• Polarizability: 12.085178 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false