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

• ChemBase ID: 115760
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1c(noc1C1CNC1)c1cnccc1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C10H10N4O/c1-2-7(4-11-3-1)9-13-10(15-14-9)8-5-12-6-8/h1-4,8,12H,5-6H2
• InChIKey: IONUYLBXYUMKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106980
• PubChem CID: 49657811

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5902493
• LogD (pH = 7.4): -1.1266319
• Log P: 0.59084255
• Molar Refractivity: 65.2906 cm^3
• Polarizability: 21.069994 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.087

Product Information

• Purity: 95+%
• Salt Data: 2 HCl