(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine

• ChemBase ID: 50895
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(noc1CC)CN
• Canonical SMILES: CCc1onc(n1)CN
• InChI: InChI=1S/C5H9N3O/c1-2-5-7-4(3-6)8-9-5/h2-3,6H2,1H3
• InChIKey: SJRULIJIBRDNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
• IUPAC Traditional name: (5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
• Synonyms: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine; C-(5-Ethyl-[1,2,4]oxadiazol-3-yl)-methylamine

Database IDs

• CAS Number: 889939-69-9
• MDL Number: MFCD08445750
• PubChem SID: 162055658
• PubChem CID: 17604983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7006211
• LogD (pH = 7.4): -0.08589179
• Log P: 0.2531164
• Molar Refractivity: 33.7258 cm^3
• Polarizability: 12.451436 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false