3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 307197
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: c1(nonc1C)OCCN
• Canonical SMILES: Cc1nonc1OCCN
• InChI: InChI=1S/C5H9N3O2/c1-4-5(8-10-7-4)9-3-2-6/h2-3,6H2,1H3
• InChIKey: JKTYRPZDJXJTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole
• Synonyms: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethanamine

Database IDs

• CAS Number: 915924-59-3
• MDL Number: MFCD08059881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6280289
• LogD (pH = 7.4): -2.5208466
• Log P: -0.6667363
• Molar Refractivity: 35.7466 cm^3
• Polarizability: 13.197469 Å^3
• Polar Surface Area: 74.17 Å^2