3-bromo-N-(pyridin-3-yl)benzamide

• ChemBase ID: 276621
• Molecular Formular: C12H9BrN2O
• Molecular Mass: 277.11666
• Monoisotopic Mass: 275.98982492
• SMILES: C(=O)(Nc1cnccc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C12H9BrN2O/c13-10-4-1-3-9(7-10)12(16)15-11-5-2-6-14-8-11/h1-8H,(H,15,16)
• InChIKey: YBXUQVCTKPMFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-bromo-N-(pyridin-3-yl)benzamide
• Synonyms: 3-bromo-N-(pyridin-3-yl)benzamide

Database IDs

• MDL Number: MFCD00750952
• PubChem SID: 164332531
• PubChem CID: 4396970

CALCULATED PROPERTIES

• Acid pKa: 11.0656805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5883641
• LogD (pH = 7.4): 2.6155405
• Log P: 2.616211
• Molar Refractivity: 67.0574 cm^3
• Polarizability: 24.809969 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%