2-bromo-1-(5-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 813852
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(CBr)c1cncc(c1)OC
• Canonical SMILES: COc1cc(cnc1)C(=O)CBr
• InChI: InChI=1S/C8H8BrNO2/c1-12-7-2-6(4-10-5-7)8(11)3-9/h2,4-5H,3H2,1H3
• InChIKey: KMGYGCFRCYYRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-methoxypyridin-3-yl)ethanone
• Synonyms: 2-bromo-1-(5-methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 1196145-15-9

CALCULATED PROPERTIES

• Polarizability: 18.53304 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.8174095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87514955
• LogD (pH = 7.4): 0.87834775
• Log P: 0.8783887
• Molar Refractivity: 48.5038 cm^3

PROPERTIES

Product Information

• Purity: 98%