1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 307164
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c(noc1C(N)C)c1cnccc1
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)N
• InChI: InChI=1S/C9H10N4O/c1-6(10)9-12-8(13-14-9)7-3-2-4-11-5-7/h2-6H,10H2,1H3
• InChIKey: SKYPROWPCJGPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876710-85-9
• MDL Number: MFCD07643183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0973263
• LogD (pH = 7.4): 0.46551505
• Log P: 0.7382148
• Molar Refractivity: 62.2226 cm^3
• Polarizability: 20.03224 Å^3
• Polar Surface Area: 77.83 Å^2