3-bromo-N-(3-methylpyridin-2-yl)propanamide

• ChemBase ID: 311492
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: c1(NC(=O)CCBr)ncccc1C
• Canonical SMILES: BrCCC(=O)Nc1ncccc1C
• InChI: InChI=1S/C9H11BrN2O/c1-7-3-2-6-11-9(7)12-8(13)4-5-10/h2-3,6H,4-5H2,1H3,(H,11,12,13)
• InChIKey: FGMNSXILPANIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(3-methylpyridin-2-yl)propanamide
• IUPAC Traditional name: 3-bromo-N-(3-methylpyridin-2-yl)propanamide
• Synonyms: 3-bromo-N-(3-methyl-2-pyridinyl)propanamide

Database IDs

• CAS Number: 887708-47-6
• MDL Number: MFCD02767287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0146985
• LogD (pH = 7.4): 2.0603883
• Log P: 2.0610144
• Molar Refractivity: 56.5549 cm^3
• Polarizability: 20.686262 Å^3
• Polar Surface Area: 41.99 Å^2