5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 272196
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(oc(nn1)N)C(c1ccccc1)(C)C
• Canonical SMILES: Nc1nnc(o1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C11H13N3O/c1-11(2,8-6-4-3-5-7-8)9-13-14-10(12)15-9/h3-7H,1-2H3,(H2,12,14)
• InChIKey: ISEONSGTBRHUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(1-methyl-1-phenylethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09811434
• PubChem SID: 164328106
• PubChem CID: 20113403

CALCULATED PROPERTIES

• Acid pKa: 12.648882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8664144
• LogD (pH = 7.4): 1.8664124
• Log P: 1.8664147
• Molar Refractivity: 69.8898 cm^3
• Polarizability: 21.611572 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%