5-bromo-2-nitropyridine-4-carboxylic acid

• ChemBase ID: 293132
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: O=C(O)c1c(Br)cnc([N+](=O)[O-])c1
• Canonical SMILES: [O-][N+](=O)c1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3BrN2O4/c7-4-2-8-5(9(12)13)1-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: MPPXDSQZQIBCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-nitropyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-nitropyridine-4-carboxylic acid
• Synonyms: 5-Bromo-2-nitroisonicotinic acid

Database IDs

• CAS Number: 1356412-82-2
• MDL Number: MFCD21648462
• PubChem SID: 180678663
• PubChem CID: 71464020

CALCULATED PROPERTIES

• Acid pKa: 3.4243555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34791544
• LogD (pH = 7.4): -1.6802789
• Log P: 1.7163507
• Molar Refractivity: 45.4141 cm^3
• Polarizability: 17.007313 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%