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

• ChemBase ID: 59227
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: o1c(nc(n1)N)C1CC1
• Canonical SMILES: Nc1noc(n1)C1CC1
• InChI: InChI=1S/C5H7N3O/c6-5-7-4(9-8-5)3-1-2-3/h3H,1-2H2,(H2,6,8)
• InChIKey: OHSZRALIDGBNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2,4-oxadiazol-3-amine
• IUPAC Traditional name: 5-cyclopropyl-1,2,4-oxadiazol-3-amine
• Synonyms: 5-Cyclopropyl-1,2,4-oxadiazol-3-amine

Database IDs

• CAS Number: 868696-42-8
• MDL Number: MFCD11847813
• PubChem SID: 162063990
• PubChem CID: 51072255

CALCULATED PROPERTIES

• Acid pKa: 13.444941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40399057
• LogD (pH = 7.4): 0.4039922
• Log P: 0.4039926
• Molar Refractivity: 33.1604 cm^3
• Polarizability: 11.383948 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%