N-(5-bromo-2-methylpyridin-3-yl)acetamide

• ChemBase ID: 798249
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: CC(=O)Nc1c(ncc(c1)Br)C
• Canonical SMILES: Cc1ncc(cc1NC(=O)C)Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-8(11-6(2)12)3-7(9)4-10-5/h3-4H,1-2H3,(H,11,12)
• InChIKey: RVTYXFKKBCBRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-methylpyridin-3-yl)acetamide
• IUPAC Traditional name: N-(5-bromo-2-methylpyridin-3-yl)acetamide
• Synonyms: N-(5-broMo-2-Methylpyridin-3-yl)acetaMide

Database IDs

• CAS Number: 1301214-71-0

CALCULATED PROPERTIES

• Acid pKa: 12.825369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88933337
• LogD (pH = 7.4): 0.89335346
• Log P: 0.89340657
• Molar Refractivity: 50.9784 cm^3
• Polarizability: 18.971363 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%