2-bromo-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 247264
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: [N+](=O)(c1cc(c(nc1)Br)C(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3BrN2O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H,10,11)
• InChIKey: TZALTHQYRONLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-bromo-5-nitropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09033795
• PubChem SID: 164303174
• PubChem CID: 53411886

CALCULATED PROPERTIES

• Acid pKa: 3.5703413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.59654135
• LogD (pH = 7.4): -2.0257456
• Log P: 1.3274151
• Molar Refractivity: 46.947 cm^3
• Polarizability: 17.044739 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.835

Product Information

• Purity: 95%