2-(6-bromonaphthalen-2-yl)-5-propyl-1,3,4-oxadiazole

• ChemBase ID: 290409
• Molecular Formular: C15H13BrN2O
• Molecular Mass: 317.18052
• Monoisotopic Mass: 316.02112505
• SMILES: CCCc1nnc(c2ccc3cc(Br)ccc3c2)o1
• Canonical SMILES: CCCc1nnc(o1)c1ccc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C15H13BrN2O/c1-2-3-14-17-18-15(19-14)12-5-4-11-9-13(16)7-6-10(11)8-12/h4-9H,2-3H2,1H3
• InChIKey: ORSPKALGMVYIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromonaphthalen-2-yl)-5-propyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(6-bromonaphthalen-2-yl)-5-propyl-1,3,4-oxadiazole
• Synonyms: 2-(6-Bromonaphthalen-2-yl)-5-propyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 1133116-07-0
• PubChem SID: 180675940
• PubChem CID: 46739358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.005854
• LogD (pH = 7.4): 4.0058546
• Log P: 4.0058546
• Molar Refractivity: 89.8268 cm^3
• Polarizability: 31.331358 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%