5-bromo-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 75764
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: n1c(ccc(c1)Br)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(cn1)Br)C
• InChI: InChI=1S/C9H11BrN2O/c1-6(2)12-9(13)8-4-3-7(10)5-11-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: OQBRIMFEDJWHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-isopropylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-isopropylpicolinamide; 5-Bromo-N-isopropylpyridine-2-carboxamide

Database IDs

• CAS Number: 845305-90-0
• MDL Number: MFCD09801058
• PubChem SID: 162040682
• PubChem CID: 26370111

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7578757
• Log P: 1.7578757
• Molar Refractivity: 54.2944 cm^3
• Polarizability: 20.666037 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.519725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7578753

PROPERTIES

Safety Information

• Storage Warning: Irritant