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

• ChemBase ID: 55858
• Molecular Formular: C6H12ClN3O2
• Molecular Mass: 193.63138
• Monoisotopic Mass: 193.06180432
• SMILES: COCc1nc(on1)CCN.Cl
• Canonical SMILES: COCc1noc(n1)CCN.Cl
• InChI: InChI=1S/C6H11N3O2.ClH/c1-10-4-5-8-6(2-3-7)11-9-5;/h2-4,7H2,1H3;1H
• InChIKey: LTYAJZZSSYHXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-69-1
• MDL Number: MFCD19103493
• PubChem SID: 162060621
• PubChem CID: 53433689

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5157087
• LogD (pH = 7.4): -2.1899583
• Log P: -0.43464297
• Molar Refractivity: 40.2517 cm^3
• Polarizability: 15.020669 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false