2-bromo-6-chloropyridine-4-carboxylic acid

• ChemBase ID: 814673
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1cc(nc(c1)Cl)Br
• Canonical SMILES: Clc1nc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
• InChIKey: IBBONDAWVSODCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-6-chloropyridine-4-carboxylic acid
• Synonyms: 2-bromo-6-chloroisonicotinic acid

Database IDs

• CAS Number: 1060811-26-8

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.144916
• Log P: 2.2116528
• Molar Refractivity: 45.4884 cm^3
• Polarizability: 16.934795 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5600448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27777338

PROPERTIES

Product Information

• Purity: 98%