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

• ChemBase ID: 309369
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: n1c(noc1CCN)COC
• Canonical SMILES: COCc1noc(n1)CCN
• InChI: InChI=1S/C6H11N3O2/c1-10-4-5-8-6(2-3-7)11-9-5/h2-4,7H2,1H3
• InChIKey: CWQVVAYZULRJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-69-1
• MDL Number: MFCD14690971

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