2,6-dibromopyridine-3-carboxylic acid

• ChemBase ID: 50506
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1(c(ccc(n1)Br)C(=O)O)Br
• Canonical SMILES: OC(=O)c1ccc(nc1Br)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
• InChIKey: JOASPXJXGMCEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromopyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dibromopyridine-3-carboxylic acid
• Synonyms: 2,6-Dibromopyridine-3-carboxylic acid; 2,6-Dibromo-3-pyridinecarboxylic acid; 2,6-dibromonicotinic acid

Database IDs

• CAS Number: 55304-85-3
• MDL Number: MFCD11846496
• PubChem SID: 162055269
• PubChem CID: 12259387

CALCULATED PROPERTIES

• Acid pKa: 3.615159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4809732
• LogD (pH = 7.4): -0.97598386
• Log P: 2.3617055
• Molar Refractivity: 48.0873 cm^3
• Polarizability: 18.101942 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%