N-(6-bromo-5-methylpyridin-3-yl)acetamide

• ChemBase ID: 291022
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: CC(=O)Nc1cc(C)c(Br)nc1
• Canonical SMILES: CC(=O)Nc1cnc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-3-7(11-6(2)12)4-10-8(5)9/h3-4H,1-2H3,(H,11,12)
• InChIKey: SJELRIJOZZSNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromo-5-methylpyridin-3-yl)acetamide
• IUPAC Traditional name: N-(6-bromo-5-methylpyridin-3-yl)acetamide
• Synonyms: N-(6-Bromo-5-methylpyridin-3-yl)acetamide

Database IDs

• CAS Number: 96206-67-6
• PubChem SID: 180676553
• PubChem CID: 13467714

CALCULATED PROPERTIES

• Acid pKa: 12.8144865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4809549
• LogD (pH = 7.4): 1.4809779
• Log P: 1.4809798
• Molar Refractivity: 52.2703 cm^3
• Polarizability: 19.020304 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%