2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-oxazole

• ChemBase ID: 810953
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: o1c(nc(c1)CBr)c1cc2c(OCO2)cc1
• Canonical SMILES: BrCc1coc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8BrNO3/c12-4-8-5-14-11(13-8)7-1-2-9-10(3-7)16-6-15-9/h1-3,5H,4,6H2
• InChIKey: SZDRJKIMAQDCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-oxazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-(bromomethyl)-1,3-oxazole
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-4-BROMOMETHYL-OXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.417349
• LogD (pH = 7.4): 2.41735
• Log P: 2.41735
• Molar Refractivity: 69.9641 cm^3
• Polarizability: 23.693027 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%