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

• ChemBase ID: 242874
• Molecular Formular: C6H3BrN2O4
• Molecular Mass: 247.00302
• Monoisotopic Mass: 245.92761859
• SMILES: c1(c(C(=O)O)cc(nc1)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1ncc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H3BrN2O4/c7-5-1-3(6(10)11)4(2-8-5)9(12)13/h1-2H,(H,10,11)
• InChIKey: YISYYAZCRUHFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-nitropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-nitropyridine-4-carboxylic acid
• Synonyms: 2-bromo-5-nitropyridine-4-carboxylic acid; 2-Bromo-5-nitro-4-pyridinecarboxylic acid

Database IDs

• CAS Number: 1053655-82-5
• MDL Number: MFCD10699221
• PubChem SID: 164298784
• PubChem CID: 52987946

CALCULATED PROPERTIES

• Acid pKa: 3.732566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43992752
• LogD (pH = 7.4): -1.9646432
• Log P: 1.3274151
• Molar Refractivity: 45.9428 cm^3
• Polarizability: 17.045078 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%; 95+%; 97%