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

• ChemBase ID: 307158
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(onc1C)C(N)C
• Canonical SMILES: Cc1noc(n1)C(N)C
• InChI: InChI=1S/C5H9N3O/c1-3(6)5-7-4(2)8-9-5/h3H,6H2,1-2H3
• InChIKey: VZKFDBDBHDMKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1041578-67-9
• MDL Number: MFCD11123108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7126082
• LogD (pH = 7.4): -0.14966737
• Log P: 0.12864229
• Molar Refractivity: 33.5928 cm^3
• Polarizability: 12.451118 Å^3
• Polar Surface Area: 64.94 Å^2