1-(3-bromo-2-methylpyridin-4-yl)ethan-1-one

• ChemBase ID: 807310
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(C)c1c(c(ncc1)C)Br
• Canonical SMILES: CC(=O)c1ccnc(c1Br)C
• InChI: InChI=1S/C8H8BrNO/c1-5-8(9)7(6(2)11)3-4-10-5/h3-4H,1-2H3
• InChIKey: CXDNGKDMTUUBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-2-methylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-2-methylpyridin-4-yl)ethanone
• Synonyms: 1-(3-BROMO-2-METHYLPYRIDIN-4-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.448798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2129642
• LogD (pH = 7.4): 1.213339
• Log P: 1.2133437
• Molar Refractivity: 46.5182 cm^3
• Polarizability: 17.796171 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%