2-bromo-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 289405
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: O=C(O)c1c(Br)ncc(Cl)c1
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11)
• InChIKey: KVUYLDGVNHUHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-chloropyridine-3-carboxylic acid
• Synonyms: 2-Bromo-5-chloronicotinic acid

Database IDs

• CAS Number: 65550-79-0
• PubChem SID: 180674936
• PubChem CID: 45789983

CALCULATED PROPERTIES

• Acid pKa: 3.597425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.093629956
• LogD (pH = 7.4): -1.3524622
• Log P: 1.9914756
• Molar Refractivity: 44.4271 cm^3
• Polarizability: 16.89562 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%