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

• ChemBase ID: 307180
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c(noc1CN)c1ncccc1
• Canonical SMILES: NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C8H8N4O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5,9H2
• InChIKey: RIQNXCLFKYLPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936939-88-7
• MDL Number: MFCD09034269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.001478
• LogD (pH = 7.4): 0.42382804
• Log P: 0.60083205
• Molar Refractivity: 57.3567 cm^3
• Polarizability: 18.20275 Å^3
• Polar Surface Area: 77.83 Å^2