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

• ChemBase ID: 803304
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: C(Cc1ocnn1)N
• Canonical SMILES: NCCc1nnco1
• InChI: InChI=1S/C4H7N3O/c5-2-1-4-7-6-3-8-4/h3H,1-2,5H2
• InChIKey: HGEBGWWBFSKRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,4-oxadiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3,4-oxadiazol-2-yl)ethanamine
• Synonyms: 2-(1,3,4-OXADIAZOL-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.554251
• LogD (pH = 7.4): -3.3728414
• Log P: -1.6093669
• Molar Refractivity: 29.4834 cm^3
• Polarizability: 10.630855 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%