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

• ChemBase ID: 55855
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: NCCc1nc(on1)C1OCCC1.Cl
• Canonical SMILES: NCCc1noc(n1)C1CCCO1.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c9-4-3-7-10-8(13-11-7)6-2-1-5-12-6;/h6H,1-5,9H2;1H
• InChIKey: NYAHVKDQGWQMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine hydrochloride
• Synonyms: {2-[5-(Tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD19103489
• PubChem SID: 162060618
• PubChem CID: 56773812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9828947
• LogD (pH = 7.4): -1.7053477
• Log P: 0.11514224
• Molar Refractivity: 47.538 cm^3
• Polarizability: 17.959148 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false