2-(bromomethyl)pyridine-3-carboxamide

• ChemBase ID: 797464
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: n1c(c(ccc1)C(=O)N)CBr
• Canonical SMILES: BrCc1ncccc1C(=O)N
• InChI: InChI=1S/C7H7BrN2O/c8-4-6-5(7(9)11)2-1-3-10-6/h1-3H,4H2,(H2,9,11)
• InChIKey: LQVLPOWIFAVDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(bromomethyl)pyridine-3-carboxamide
• Synonyms: 2-(bromomethyl)pyridine-3-carboxamide

Database IDs

• CAS Number: 872414-52-3

CALCULATED PROPERTIES

• Acid pKa: 13.317698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45957932
• LogD (pH = 7.4): 0.46041277
• Log P: 0.46042293
• Molar Refractivity: 45.3077 cm^3
• Polarizability: 16.963354 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%