[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

• ChemBase ID: 34513
• Molecular Formular: C6H12ClN3O2
• Molecular Mass: 193.63138
• Monoisotopic Mass: 193.06180432
• SMILES: o1nc(nc1CN)CCOC.Cl
• Canonical SMILES: COCCc1noc(n1)CN.Cl
• InChI: InChI=1S/C6H11N3O2.ClH/c1-10-3-2-5-8-6(4-7)11-9-5;/h2-4,7H2,1H3;1H
• InChIKey: MWTRXMIRGXAMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: [3-(2-Methoxyethyl)-1,2,4-oxadiazol-5-yl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD12027098
• PubChem SID: 160997820
• PubChem CID: 46736959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.051996
• LogD (pH = 7.4): -0.61700064
• Log P: -0.43464297
• Molar Refractivity: 40.2517 cm^3
• Polarizability: 15.020937 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