5-bromo-N-butylpyridine-2-carboxamide

• ChemBase ID: 75686
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: n1c(ccc(c1)Br)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C10H13BrN2O/c1-2-3-6-12-10(14)9-5-4-8(11)7-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,14)
• InChIKey: HCAGCDJKCBSYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-butylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-butylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-butylpicolinamide; 5-Bromo-N-butylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD09801065
• PubChem SID: 162040604
• PubChem CID: 26370080

CALCULATED PROPERTIES

• Acid pKa: 14.40823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3083913
• LogD (pH = 7.4): 2.3083916
• Log P: 2.3083918
• Molar Refractivity: 59.0006 cm^3
• Polarizability: 22.477432 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant