5-(5-bromothiophen-2-yl)-1,3-oxazole

• ChemBase ID: 80635
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: s1c(ccc1Br)c1cnco1
• Canonical SMILES: Brc1ccc(s1)c1cnco1
• InChI: InChI=1S/C7H4BrNOS/c8-7-2-1-6(11-7)5-3-9-4-10-5/h1-4H
• InChIKey: WXBMDCXPLFCGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 321309-25-5
• MDL Number: MFCD02682014
• PubChem SID: 162067755
• PubChem CID: 2776413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1942582
• LogD (pH = 7.4): 2.1942604
• Log P: 2.1942604
• Molar Refractivity: 45.4537 cm^3
• Polarizability: 18.837181 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH