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

• ChemBase ID: 24001
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: n1c(noc1CCN)c1ccccc1.Cl
• Canonical SMILES: NCCc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N3O.ClH/c11-7-6-9-12-10(13-14-9)8-4-2-1-3-5-8;/h1-5H,6-7,11H2;1H
• InChIKey: HAVZDRYJRKJILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 2-(3-Phenyl-[1,2,4]oxadiazol-5-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09997587
• PubChem SID: 160987308
• PubChem CID: 46735921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4456501
• LogD (pH = 7.4): -0.12748407
• Log P: 1.6382664
• Molar Refractivity: 64.585 cm^3
• Polarizability: 20.841667 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false