5-bromo-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase ID: 290842
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: O=C(NC(C)C)c1cncc(Br)c1
• Canonical SMILES: CC(NC(=O)c1cncc(c1)Br)C
• InChI: InChI=1S/C9H11BrN2O/c1-6(2)12-9(13)7-3-8(10)5-11-4-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: IONIYOWDLSXKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-N-isopropylpyridine-3-carboxamide
• Synonyms: 5-Bromo-N-isopropylnicotinamide

Database IDs

• CAS Number: 104290-45-1
• PubChem SID: 180676373
• PubChem CID: 5298578

CALCULATED PROPERTIES

• Acid pKa: 13.645334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3719153
• LogD (pH = 7.4): 1.3720237
• Log P: 1.3720254
• Molar Refractivity: 54.6664 cm^3
• Polarizability: 20.661669 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%