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

• ChemBase ID: 72191
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(onc1N)c1ccccc1
• Canonical SMILES: Nc1noc(n1)c1ccccc1
• InChI: InChI=1S/C8H7N3O/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: WEDNOTOHJOGLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7788-14-9
• MDL Number: MFCD00197235
• PubChem SID: 162037316
• PubChem CID: 2305446

CALCULATED PROPERTIES

• Acid pKa: 13.372811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5258995
• LogD (pH = 7.4): 1.5259014
• Log P: 1.5259019
• Molar Refractivity: 56.4221 cm^3
• Polarizability: 16.848795 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%