3-(5-bromothiophen-2-yl)-5-methyl-1,2,4-oxadiazole

• ChemBase ID: 80701
• Molecular Formular: C7H5BrN2OS
• Molecular Mass: 245.0964
• Monoisotopic Mass: 243.93059579
• SMILES: n1c(C)onc1c1ccc(s1)Br
• Canonical SMILES: Cc1onc(n1)c1ccc(s1)Br
• InChI: InChI=1S/C7H5BrN2OS/c1-4-9-7(10-11-4)5-2-3-6(8)12-5/h2-3H,1H3
• InChIKey: ZNWQLJYQXULFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-(5-bromo-2-thienyl)-5-methyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 180530-13-6
• MDL Number: MFCD03407331
• PubChem SID: 162067821
• PubChem CID: 2776504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7698343
• LogD (pH = 7.4): 2.7698345
• Log P: 2.7698345
• Molar Refractivity: 60.1985 cm^3
• Polarizability: 19.196291 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%