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

• ChemBase ID: 115848
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: n1c(noc1C1CNC1)c1nccnc1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C9H9N5O/c1-2-12-7(5-10-1)8-13-9(15-14-8)6-3-11-4-6/h1-2,5-6,11H,3-4H2
• InChIKey: UAWYQWSEQWRMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652976
• PubChem SID: 162100700
• PubChem CID: 49657862

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4290142
• LogD (pH = 7.4): -1.9676005
• Log P: -0.25581145
• Molar Refractivity: 62.7617 cm^3
• Polarizability: 20.21649 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.16247

Product Information

• Purity: 95+%
• Salt Data: HCl