4-bromo-2-chloropyridine-3-carboxylic acid

• ChemBase ID: 815124
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: OC(=O)c1c(ccnc1Cl)Br
• Canonical SMILES: OC(=O)c1c(Br)ccnc1Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: WXSVIABMUKWVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-2-chloropyridine-3-carboxylic acid
• Synonyms: 4-bromo-2-chloronicotinic acid

Database IDs

• CAS Number: 1060805-68-6

CALCULATED PROPERTIES

• Acid pKa: 3.5126297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.026569888
• LogD (pH = 7.4): -1.3654542
• Log P: 2.0061307
• Molar Refractivity: 44.6462 cm^3
• Polarizability: 16.902866 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%