5-bromo-2-methoxypyridine-3-carboxamide

• ChemBase ID: 796468
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: c1c(c(ncc1Br)OC)C(=O)N
• Canonical SMILES: COc1ncc(cc1C(=O)N)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-12-7-5(6(9)11)2-4(8)3-10-7/h2-3H,1H3,(H2,9,11)
• InChIKey: IZZFUIWUXBBSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine-3-carboxamide
• IUPAC Traditional name: 5-bromo-2-methoxypyridine-3-carboxamide
• Synonyms: 5-BroMo-2-MethoxynicotinaMide

Database IDs

• CAS Number: 1245646-66-5

CALCULATED PROPERTIES

• Acid pKa: 12.331877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8117515
• LogD (pH = 7.4): 0.8117571
• Log P: 0.81175256
• Molar Refractivity: 47.379 cm^3
• Polarizability: 17.833042 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%