3-(4-bromophenyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 87617
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: n1c(c2ccc(cc2)Br)nc(o1)C(C)C
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)C(C)C
• InChI: InChI=1S/C11H11BrN2O/c1-7(2)11-13-10(14-15-11)8-3-5-9(12)6-4-8/h3-7H,1-2H3
• InChIKey: GCWZNWCXTVAODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-isopropyl-1,2,4-oxadiazole
• Synonyms: 3-(4-Bromophenyl)-5-isopropyl-1,2,4-oxadiazole 98%; 3-(4-Bromophenyl)-5-isopropyl-1,2,4-oxadiazole; 3-(4-bromophenyl)-5-(propan-2-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 917562-24-4
• MDL Number: MFCD09027282
• PubChem SID: 162074657
• PubChem CID: 25307217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3143563
• LogD (pH = 7.4): 4.3143563
• Log P: 4.3143563
• Molar Refractivity: 73.3501 cm^3
• Polarizability: 23.938044 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.656

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%