5,6-dibromopyridine-3-carboxylic acid

• ChemBase ID: 19161
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: c1c(cc(c(n1)Br)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)Br)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: ABBCIGFWDCOGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromopyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6-dibromopyridine-3-carboxylic acid
• Synonyms: 5,6-Dibromopyridine-3-carboxylic acid; 5,6-DibroMonicotinic acid

Database IDs

• CAS Number: 29241-64-3
• MDL Number: MFCD01927099
• PubChem SID: 160982468
• PubChem CID: 901418

CALCULATED PROPERTIES

• Acid pKa: 3.6988847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35629547
• LogD (pH = 7.4): -1.1497403
• Log P: 2.1561835
• Molar Refractivity: 47.2451 cm^3
• Polarizability: 18.060484 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%