N-benzyl-5-bromopyridine-2-carboxamide

• ChemBase ID: 75760
• Molecular Formular: C13H11BrN2O
• Molecular Mass: 291.14324
• Monoisotopic Mass: 290.00547498
• SMILES: n1c(ccc(c1)Br)C(=O)NCc1ccccc1
• Canonical SMILES: Brc1ccc(nc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C13H11BrN2O/c14-11-6-7-12(15-9-11)13(17)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
• InChIKey: LLHUJJBSCGALBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-bromopyridine-2-carboxamide
• IUPAC Traditional name: N-benzyl-5-bromopyridine-2-carboxamide
• Synonyms: N-Benzyl-5-bromopicolinamide; N-Benzyl-5-bromopyridine-2-carboxamide

Database IDs

• MDL Number: MFCD09801059
• PubChem SID: 162040678
• PubChem CID: 26370092

CALCULATED PROPERTIES

• Acid pKa: 14.379255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7089655
• LogD (pH = 7.4): 2.7089658
• Log P: 2.7089658
• Molar Refractivity: 69.7396 cm^3
• Polarizability: 26.470493 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant