5-bromo-N-cyclopropylpyridine-2-carboxamide

• ChemBase ID: 75759
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: n1c(ccc(c1)Br)C(=O)NC1CC1
• Canonical SMILES: Brc1ccc(nc1)C(=O)NC1CC1
• InChI: InChI=1S/C9H9BrN2O/c10-6-1-4-8(11-5-6)9(13)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,13)
• InChIKey: MBQYBUFHINSBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-cyclopropylpyridine-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-cyclopropylpyridine-2-carboxamide
• Synonyms: 5-Bromo-N-cyclopropylpicolinamide; 5-Bromo-N-cyclopropylpyridine-2-carboxamide; 5-Bromo-N-cyclopropylpicolinamide

Database IDs

• CAS Number: 638219-77-9
• MDL Number: MFCD09801062
• PubChem SID: 162040677
• PubChem CID: 26370089

CALCULATED PROPERTIES

• Acid pKa: 14.512084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4500569
• LogD (pH = 7.4): 1.4500571
• Log P: 1.4500573
• Molar Refractivity: 52.3382 cm^3
• Polarizability: 19.972507 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%