2-(3-bromophenyl)-5-butyl-1,3,4-oxadiazole

• ChemBase ID: 90104
• Molecular Formular: C12H13BrN2O
• Molecular Mass: 281.14842
• Monoisotopic Mass: 280.02112505
• SMILES: n1c(c2cc(ccc2)Br)oc(n1)CCCC
• Canonical SMILES: CCCCc1nnc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C12H13BrN2O/c1-2-3-7-11-14-15-12(16-11)9-5-4-6-10(13)8-9/h4-6,8H,2-3,7H2,1H3
• InChIKey: CHTQDKHZZYNJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-5-butyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(3-bromophenyl)-5-butyl-1,3,4-oxadiazole
• Synonyms: 2-(3-Bromophenyl)-5-butyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 957065-94-0
• MDL Number: MFCD09878392
• PubChem SID: 162076959
• PubChem CID: 26966999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.460946
• LogD (pH = 7.4): 3.4609463
• Log P: 3.4609463
• Molar Refractivity: 77.9776 cm^3
• Polarizability: 25.762856 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant