4-bromo-N-(pyridin-2-yl)benzamide

• ChemBase ID: 277159
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: C(=O)(Nc1ncccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C12H9BrN2O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,(H,14,15,16)
• InChIKey: WEUQPFNDPPPKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(pyridin-2-yl)benzamide
• IUPAC Traditional name: 4-bromo-N-(pyridin-2-yl)benzamide
• Synonyms: 4-bromo-N-(pyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD00447937
• PubChem SID: 164333069
• PubChem CID: 838563

CALCULATED PROPERTIES

• Acid pKa: 10.364302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2100074
• LogD (pH = 7.4): 3.2102084
• Log P: 3.2106683
• Molar Refractivity: 67.3709 cm^3
• Polarizability: 24.812115 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%