2-[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]ethan-1-amine hydrochloride

• ChemBase ID: 272294
• Molecular Formular: C9H11ClN4O
• Molecular Mass: 226.66284
• Monoisotopic Mass: 226.06213867
• SMILES: n1c(onc1CCN)c1ncccc1.Cl
• Canonical SMILES: NCCc1noc(n1)c1ccccn1.Cl
• InChI: InChI=1S/C9H10N4O.ClH/c10-5-4-8-12-9(14-13-8)7-3-1-2-6-11-7;/h1-3,6H,4-5,10H2;1H
• InChIKey: VXKLEHPACJGQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380642
• PubChem SID: 164328204
• PubChem CID: 50988726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3080149
• LogD (pH = 7.4): -1.035393
• Log P: 0.79161245
• Molar Refractivity: 61.9303 cm^3
• Polarizability: 19.965246 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.54

Product Information

• Purity: 95%