5-bromo-4-chloropyridine-3-carboxylic acid

• ChemBase ID: 795926
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: n1cc(c(c(c1)Br)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)
• InChIKey: AEYIMKNQTWXCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-chloropyridine-3-carboxylic acid
• Synonyms: 3-Pyridinecarboxylic acid, 5-bromo-4-chloro-

Database IDs

• CAS Number: 1256790-85-8

CALCULATED PROPERTIES

• Acid pKa: 3.595059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12105089
• LogD (pH = 7.4): -1.5612328
• Log P: 1.7859536
• Molar Refractivity: 43.5849 cm^3
• Polarizability: 16.866285 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%