2-bromo-6-chloropyridine-3-carboxylic acid

• ChemBase ID: 292674
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: O=C(O)c1c(Br)nc(Cl)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1Br)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-5-3(6(10)11)1-2-4(8)9-5/h1-2H,(H,10,11)
• InChIKey: ZGEKPOXPYZIYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-6-chloropyridine-3-carboxylic acid
• Synonyms: 2-Bromo-6-chloronicotinic acid

Database IDs

• CAS Number: 1060815-61-3
• PubChem SID: 180678205
• PubChem CID: 70700999

CALCULATED PROPERTIES

• Acid pKa: 3.6322174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34738407
• LogD (pH = 7.4): -1.1198709
• Log P: 2.2116528
• Molar Refractivity: 45.4884 cm^3
• Polarizability: 16.939447 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%