5-bromo-6-chloropyridine-2-carboxylic acid

• ChemBase ID: 71373
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(ccc(n1)C(=O)O)Br)Cl
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
• InChIKey: SEBJRHGSFJEWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-chloropyridine-2-carboxylic acid
• Synonyms: 3-Bromo-2-chloropyridine-6-carboxylic acid; 5-Bromo-6-chloropicolinic acid

Database IDs

• CAS Number: 959958-25-9
• MDL Number: MFCD09910220
• PubChem SID: 162036963
• PubChem CID: 44607714

CALCULATED PROPERTIES

• Acid pKa: 3.5763395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47372165
• LogD (pH = 7.4): -0.9591987
• Log P: 2.3919811
• Molar Refractivity: 44.2742 cm^3
• Polarizability: 16.906658 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%; 98%