5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115787
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: o1c(nnc1CCc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)N
• InChI: InChI=1S/C11H13N3O2/c1-15-9-5-2-8(3-6-9)4-7-10-13-14-11(12)16-10/h2-3,5-6H,4,7H2,1H3,(H2,12,14)
• InChIKey: QBXMTWRMEHRPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09802732
• PubChem SID: 162100795
• PubChem CID: 20119829

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.0543104
• Log P: 1.0543115
• Molar Refractivity: 61.3841 cm^3
• Polarizability: 22.24241 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.983304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0543109

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Partition Coefficient: 2.356
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%; 95+%