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

• ChemBase ID: 115810
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: o1c(nnc1N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-14-17-16-13(18-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,15,17)
• InChIKey: LSVVDJZSJUIFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-biphenyl-4-yl-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16652957
• PubChem SID: 162101150
• PubChem CID: 12325060

CALCULATED PROPERTIES

• Acid pKa: 12.925988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4820051
• LogD (pH = 7.4): 2.482004
• Log P: 2.4820051
• Molar Refractivity: 81.3951 cm^3
• Polarizability: 27.835377 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.184

Product Information

• Purity: 95+%