3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase ID: 116038
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c(onc1C)c1cnccc1
• Canonical SMILES: Cc1noc(n1)c1cccnc1
• InChI: InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3
• InChIKey: POEMSJAQQSVHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC Traditional name: 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• Synonyms: 3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

Database IDs

• MDL Number: MFCD21091823
• PubChem SID: 162101482
• PubChem CID: 20255759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1188234
• LogD (pH = 7.4): 1.1231565
• Log P: 1.1232121
• Molar Refractivity: 54.2432 cm^3
• Polarizability: 16.590939 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.837

Product Information

• Purity: 95+%