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

• ChemBase ID: 56048
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(c(no1)c1ccccc1)N
• Canonical SMILES: Nc1nonc1c1ccccc1
• InChI: InChI=1S/C8H7N3O/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: APGIIVSHRRCAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1905-75-5
• MDL Number: MFCD00124949
• PubChem SID: 162060811
• PubChem CID: 139132

CALCULATED PROPERTIES

• Acid pKa: 13.945207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3606983
• LogD (pH = 7.4): 1.3606982
• Log P: 1.3606983
• Molar Refractivity: 46.2067 cm^3
• Polarizability: 17.52563 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Partition Coefficient: 1.832
• Hydrophobicity(logP): 1.912

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%