5-bromo-N-propylpyridine-2-carboxamide

• ChemBase ID: 75750
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: n1c(ccc(c1)Br)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C9H11BrN2O/c1-2-5-11-9(13)8-4-3-7(10)6-12-8/h3-4,6H,2,5H2,1H3,(H,11,13)
• InChIKey: DNTKQEUMMIRYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-propylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-propylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-propylpicolinamide; 5-Bromo-N-propylpyridine-2-carboxamide; 5-Bromo-N-propylpicolinamide

Database IDs

• CAS Number: 845305-89-7
• MDL Number: MFCD09801061
• PubChem SID: 162040668
• PubChem CID: 26370083

CALCULATED PROPERTIES

• Acid pKa: 14.408368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8638227
• LogD (pH = 7.4): 1.863823
• Log P: 1.863823
• Molar Refractivity: 54.3996 cm^3
• Polarizability: 20.666056 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%