4-bromopyridine-2,6-dicarboxamide

• ChemBase ID: 89225
• Molecular Formular: C7H6BrN3O2
• Molecular Mass: 244.04544
• Monoisotopic Mass: 242.96433845
• SMILES: n1c(cc(cc1C(=O)N)Br)C(=O)N
• Canonical SMILES: Brc1cc(nc(c1)C(=O)N)C(=O)N
• InChI: InChI=1S/C7H6BrN3O2/c8-3-1-4(6(9)12)11-5(2-3)7(10)13/h1-2H,(H2,9,12)(H2,10,13)
• InChIKey: UVQHWUPJBJBKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridine-2,6-dicarboxamide
• IUPAC Traditional name: 4-bromopyridine-2,6-dicarboxamide
• Synonyms: 4-Bromopyridine-2,6-dicarboxamide

Database IDs

• MDL Number: MFCD04113814
• PubChem SID: 162076107
• PubChem CID: 1415865

CALCULATED PROPERTIES

• Acid pKa: 13.12235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.002692738
• LogD (pH = 7.4): -0.002692011
• Log P: -0.0026927458
• Molar Refractivity: 48.9367 cm^3
• Polarizability: 18.250917 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant