2-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridine

• ChemBase ID: 115868
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1c(noc1C1CNC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1noc(n1)C1CNC1
• InChI: InChI=1S/C11H12N4O/c1-7-3-2-4-9(13-7)10-14-11(16-15-10)8-5-12-6-8/h2-4,8,12H,5-6H2,1H3
• InChIKey: TXEXYDNKHSFMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[5-(azetidin-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridine
• Synonyms: 2-(5-azetidin-3-yl-1,2,4-oxadiazol-3-yl)-6-methylpyridine hydrochloride

Database IDs

• MDL Number: MFCD16652993
• PubChem SID: 162101414
• PubChem CID: 49657878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.994983
• LogD (pH = 7.4): -0.5343332
• Log P: 1.1786835
• Molar Refractivity: 69.5101 cm^3
• Polarizability: 22.840336 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.134

Product Information

• Purity: 95+%
• Salt Data: HCl