N-(6-bromopyridin-2-yl)benzamide

• ChemBase ID: 278444
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: C(=O)(Nc1nc(Br)ccc1)c1ccccc1
• Canonical SMILES: Brc1cccc(n1)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H9BrN2O/c13-10-7-4-8-11(14-10)15-12(16)9-5-2-1-3-6-9/h1-8H,(H,14,15,16)
• InChIKey: BSTNXGYMLYOSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-bromopyridin-2-yl)benzamide
• IUPAC Traditional name: N-(6-bromopyridin-2-yl)benzamide
• Synonyms: N-(6-bromopyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD12425721
• PubChem SID: 164334354
• PubChem CID: 43520453

CALCULATED PROPERTIES

• Acid pKa: 10.249377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.416183
• LogD (pH = 7.4): 3.415607
• Log P: 3.4161904
• Molar Refractivity: 68.2131 cm^3
• Polarizability: 24.86764 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%