5-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34638
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: c1c(ccc(c1)c1nnc(o1)N)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C8H6FN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
• InChIKey: OPZGULFMUGGIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-amine; 5-(4-Fluoro-phenyl)-[1,3,4]oxadiazol-2-ylamine

Database IDs

• CAS Number: 7659/7/6; 7659-07-6
• MDL Number: MFCD02073839
• PubChem SID: 160997945
• PubChem CID: 853522

CALCULATED PROPERTIES

• Acid pKa: 12.957178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9774816
• LogD (pH = 7.4): 0.97748065
• Log P: 0.9774818
• Molar Refractivity: 56.4753 cm^3
• Polarizability: 16.578274 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.824

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%