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

• ChemBase ID: 306600
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(onc1CC)CCN
• Canonical SMILES: NCCc1onc(n1)CC
• InChI: InChI=1S/C6H11N3O/c1-2-5-8-6(3-4-7)10-9-5/h2-4,7H2,1H3
• InChIKey: GKJJABSPCCAZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944896-78-0
• MDL Number: MFCD09971150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6419878
• LogD (pH = 7.4): -1.3291705
• Log P: 0.44389677
• Molar Refractivity: 38.4252 cm^3
• Polarizability: 14.204637 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%