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

• ChemBase ID: 271989
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(oc(nn1)N)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1nnc(o1)N)c1ccccc1
• InChI: InChI=1S/C11H13N3O/c1-2-9(8-6-4-3-5-7-8)10-13-14-11(12)15-10/h3-7,9H,2H2,1H3,(H2,12,14)
• InChIKey: USVJJRSFMVOUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808094
• PubChem SID: 164327899
• PubChem CID: 20121476

CALCULATED PROPERTIES

• Acid pKa: 12.688806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7549688
• LogD (pH = 7.4): 1.754967
• Log P: 1.7549691
• Molar Refractivity: 59.4954 cm^3
• Polarizability: 21.612463 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%