5-(azetidin-3-yl)-3-[(4-bromophenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 115850
• Molecular Formular: C12H12BrN3O
• Molecular Mass: 294.14718
• Monoisotopic Mass: 293.01637402
• SMILES: n1c(onc1Cc1ccc(Br)cc1)C1CNC1
• Canonical SMILES: Brc1ccc(cc1)Cc1noc(n1)C1CNC1
• InChI: InChI=1S/C12H12BrN3O/c13-10-3-1-8(2-4-10)5-11-15-12(17-16-11)9-6-14-7-9/h1-4,9,14H,5-7H2
• InChIKey: WIVVRJKELARQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-[(4-bromophenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-[(4-bromophenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-(4-bromobenzyl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652978
• PubChem SID: 162100701
• PubChem CID: 49657863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61801606
• LogD (pH = 7.4): 0.83682775
• Log P: 2.559133
• Molar Refractivity: 69.0055 cm^3
• Polarizability: 25.87206 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.032

Product Information

• Purity: 95+%
• Salt Data: HCl