N-[(5-bromopyridin-3-yl)methyl]acetamide

• ChemBase ID: 813806
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: CC(=O)NCc1cncc(c1)Br
• Canonical SMILES: CC(=O)NCc1cncc(c1)Br
• InChI: InChI=1S/C8H9BrN2O/c1-6(12)11-4-7-2-8(9)5-10-3-7/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: NBLUICQRJCMCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromopyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-bromopyridin-3-yl)methyl]acetamide
• Synonyms: N-((5-bromopyridin-3-yl)methyl)acetamide

Database IDs

• CAS Number: 173999-20-7

CALCULATED PROPERTIES

• Acid pKa: 14.029087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46725306
• LogD (pH = 7.4): 0.46891966
• Log P: 0.46894106
• Molar Refractivity: 49.4411 cm^3
• Polarizability: 19.045948 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%