2-bromo-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 309120
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(NCc1ncccc1)CBr
• Canonical SMILES: BrCC(=O)NCc1ccccn1
• InChI: InChI=1S/C8H9BrN2O/c9-5-8(12)11-6-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,11,12)
• InChIKey: TTWOYBPJAZBLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-bromo-N-(pyridin-2-ylmethyl)acetamide

Database IDs

• CAS Number: 1211482-33-5
• MDL Number: MFCD15207457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48651472
• LogD (pH = 7.4): 0.5042071
• Log P: 0.5044994
• Molar Refractivity: 49.0328 cm^3
• Polarizability: 18.95715 Å^3
• Polar Surface Area: 41.99 Å^2