2-(5-methyl-1,2,4-oxadiazol-3-yl)ethan-1-amine

• ChemBase ID: 307375
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(noc1C)CCN
• Canonical SMILES: NCCc1noc(n1)C
• InChI: InChI=1S/C5H9N3O/c1-4-7-5(2-3-6)8-9-4/h2-3,6H2,1H3
• InChIKey: ZYLOHWGMUMUSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 793616-64-5
• MDL Number: MFCD11584194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3086746
• LogD (pH = 7.4): -2.0487053
• Log P: -0.20507315
• Molar Refractivity: 33.7983 cm^3
• Polarizability: 12.378608 Å^3
• Polar Surface Area: 64.94 Å^2