1-(3,5-dibromopyridin-2-yl)ethan-1-one

• ChemBase ID: 806358
• Molecular Formular: C7H5Br2NO
• Molecular Mass: 278.9287
• Monoisotopic Mass: 276.87378779
• SMILES: C(=O)(C)c1ncc(cc1Br)Br
• Canonical SMILES: Brc1cnc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C7H5Br2NO/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
• InChIKey: CWCIPDJIZAFAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dibromopyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dibromopyridin-2-yl)ethanone
• Synonyms: 1-(3,5-DIBROMO-PYRIDIN-2-YL)-ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.530036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.236576
• LogD (pH = 7.4): 2.2365766
• Log P: 2.2365766
• Molar Refractivity: 49.1775 cm^3
• Polarizability: 19.18277 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%