[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride

• ChemBase ID: 236238
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1nc(oc1CN)CCc1ccccc1.Cl
• Canonical SMILES: NCc1nnc(o1)CCc1ccccc1.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c12-8-11-14-13-10(15-11)7-6-9-4-2-1-3-5-9;/h1-5H,6-8,12H2;1H
• InChIKey: ILAQCUUYWZBCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride
• Synonyms: [5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22196543
• PubChem SID: 164292148
• PubChem CID: 71755670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1209861
• LogD (pH = 7.4): 0.34842637
• Log P: 0.55559367
• Molar Refractivity: 58.5476 cm^3
• Polarizability: 21.922842 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%