2-bromo-3-nitropyridine-4-carboxylic acid

• ChemBase ID: 242572
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: c1([N+](=O)[O-])c(C(=O)O)ccnc1Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)nccc1C(=O)O
• InChI: InChI=1S/C6H3BrN2O4/c7-5-4(9(12)13)3(6(10)11)1-2-8-5/h1-2H,(H,10,11)
• InChIKey: PCEFRLFLQALRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-3-nitropyridine-4-carboxylic acid
• Synonyms: 2-bromo-3-nitropyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD17168823
• PubChem SID: 164298482
• PubChem CID: 71757046

CALCULATED PROPERTIES

• Acid pKa: 3.8112361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36392888
• LogD (pH = 7.4): -1.9297713
• Log P: 1.3274151
• Molar Refractivity: 46.947 cm^3
• Polarizability: 17.051365 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.915

Product Information

• Purity: 95%