5-bromo-N-cyclopentylpyridine-2-carboxamide

• ChemBase ID: 75758
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: n1c(ccc(c1)Br)C(=O)NC1CCCC1
• Canonical SMILES: Brc1ccc(nc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C11H13BrN2O/c12-8-5-6-10(13-7-8)11(15)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
• InChIKey: VZXHAPJVZJWCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclopentylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-cyclopentylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-cyclopentylpicolinamide; 5-Bromo-N-cyclopentylpyridine-2-carboxamide

Database IDs

• CAS Number: 845305-91-1
• MDL Number: MFCD09801064
• PubChem SID: 162040676
• PubChem CID: 26370088

CALCULATED PROPERTIES

• Acid pKa: 14.512111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3391943
• LogD (pH = 7.4): 2.3391945
• Log P: 2.3391945
• Molar Refractivity: 61.5402 cm^3
• Polarizability: 23.59232 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant