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

• ChemBase ID: 124048
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(noc1N)c1ccccc1
• Canonical SMILES: Nc1onc(n1)c1ccccc1
• InChI: InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)
• InChIKey: DZHVJUCGKWKRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00512843
• PubChem SID: 162218401
• PubChem CID: 77230

CALCULATED PROPERTIES

• Acid pKa: 11.657237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0560791
• LogD (pH = 7.4): 2.0560582
• Log P: 2.0560813
• Molar Refractivity: 56.2589 cm^3
• Polarizability: 16.847767 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%