6-bromo-5-nitropyridine-2-carboxylic acid

• ChemBase ID: 246287
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: [N+](=O)(c1c(nc(C(=O)O)cc1)Br)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(n1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrN2O4/c7-5-4(9(12)13)2-1-3(8-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: RWDVNWYGZAUUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-5-nitropyridine-2-carboxylic acid
• Synonyms: 6-bromo-5-nitropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18257548
• PubChem SID: 164302197
• PubChem CID: 71757941

CALCULATED PROPERTIES

• Acid pKa: 3.2932734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47597206
• LogD (pH = 7.4): -1.7142515
• Log P: 1.7132654
• Molar Refractivity: 46.575 cm^3
• Polarizability: 17.053635 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.485

Product Information

• Purity: 95%