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

• ChemBase ID: 267033
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: o1c(nnc1CCc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
• InChIKey: HOUJXRMAYWZMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814682
• PubChem SID: 164322943
• PubChem CID: 14199524

CALCULATED PROPERTIES

• Acid pKa: 12.983191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2119823
• LogD (pH = 7.4): 1.2119818
• Log P: 1.2119828
• Molar Refractivity: 54.9209 cm^3
• Polarizability: 19.70477 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%