2-bromo-N-(6-methylpyridin-2-yl)acetamide

• ChemBase ID: 18488
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: N(c1nc(ccc1)C)C(=O)CBr
• Canonical SMILES: Cc1cccc(n1)NC(=O)CBr
• InChI: InChI=1S/C8H9BrN2O/c1-6-3-2-4-7(10-6)11-8(12)5-9/h2-4H,5H2,1H3,(H,10,11,12)
• InChIKey: MUPNOGQYWBUGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(6-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(6-methylpyridin-2-yl)acetamide
• Synonyms: 2-Bromo-N-(6-methyl-pyridin-2-yl)-acetamide

Database IDs

• MDL Number: MFCD02974386
• PubChem SID: 160981795
• PubChem CID: 3415834

CALCULATED PROPERTIES

• Acid pKa: 11.91181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3687216
• LogD (pH = 7.4): 1.4409298
• Log P: 1.4419506
• Molar Refractivity: 51.4058 cm^3
• Polarizability: 18.883608 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false