2,6-dibromopyridine-4-carboxylic acid

• ChemBase ID: 67336
• Molecular Formular: C6H3Br2NO2
• Molecular Mass: 280.90152
• Monoisotopic Mass: 278.85305234
• SMILES: C(=O)(c1cc(nc(c1)Br)Br)O
• Canonical SMILES: OC(=O)c1cc(Br)nc(c1)Br
• InChI: InChI=1S/C6H3Br2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
• InChIKey: AULQTVXAKNKCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromopyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dibromopyridine-4-carboxylic acid
• Synonyms: 2,6-Dibromoisonicotinic acid; 2,6-Dibromopyridine-4-carboxylic acid; 2,6-DIBROMOPYRIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 2016-99-1
• MDL Number: MFCD09743987
• PubChem SID: 162033072
• PubChem CID: 15482692

CALCULATED PROPERTIES

• Acid pKa: 3.5626264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43031365
• LogD (pH = 7.4): -0.9940139
• Log P: 2.3617055
• Molar Refractivity: 48.0873 cm^3
• Polarizability: 18.099451 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%