1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 235417
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1c(onc1Cc1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(c1onc(n1)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9;/h2-6,8H,7,12H2,1H3;1H
• InChIKey: BSCMGZSMMYUDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22056417
• PubChem SID: 164291327
• PubChem CID: 71755507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09731921
• LogD (pH = 7.4): 1.6583531
• Log P: 1.9347596
• Molar Refractivity: 58.3147 cm^3
• Polarizability: 21.995605 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%