N-(6-bromopyridin-3-yl)acetamide

• ChemBase ID: 90034
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: n1c(ccc(c1)NC(=O)C)Br
• Canonical SMILES: CC(=O)Nc1ccc(nc1)Br
• InChI: InChI=1S/C7H7BrN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4H,1H3,(H,10,11)
• InChIKey: WSLPHQBLHUFGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromopyridin-3-yl)acetamide
• IUPAC Traditional name: N-(6-bromopyridin-3-yl)acetamide
• Synonyms: 5-Acetamido-2-bromopyridine 95%; 5-ACETAMIDO-2-BROMOPYRIDINE

Database IDs

• CAS Number: 29958-19-8
• MDL Number: MFCD07363807
• PubChem SID: 162076889
• PubChem CID: 7204888

CALCULATED PROPERTIES

• Acid pKa: 12.808545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9675518
• LogD (pH = 7.4): 0.9675567
• Log P: 0.9675584
• Molar Refractivity: 47.2291 cm^3
• Polarizability: 17.284603 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-140°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%