5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115806
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: o1c(nnc1N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(o1)N)(C)C
• InChI: InChI=1S/C12H15N3O/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(13)16-10/h4-7H,1-3H3,(H2,13,15)
• InChIKey: OISTTWCWVFSFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD00099616
• PubChem SID: 162100458
• PubChem CID: 2737915

CALCULATED PROPERTIES

• Acid pKa: 12.956314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3798358
• LogD (pH = 7.4): 2.379835
• Log P: 2.379836
• Molar Refractivity: 74.9248 cm^3
• Polarizability: 24.132885 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.723

Product Information

• Purity: 95+%