5-bromo-4-chloropyridine-2-carboxylic acid

• ChemBase ID: 814990
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1cc(c(cn1)Br)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-3-2-9-5(6(10)11)1-4(3)8/h1-2H,(H,10,11)
• InChIKey: MMPCYVSHJDWXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-chloropyridine-2-carboxylic acid
• Synonyms: 5-bromo-4-chloropicolinic acid

Database IDs

• CAS Number: 1060802-25-6

CALCULATED PROPERTIES

• Acid pKa: 3.6491039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24593616
• LogD (pH = 7.4): -1.1816804
• Log P: 2.171804
• Molar Refractivity: 43.2129 cm^3
• Polarizability: 16.855953 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%