2,6-dichloro-3-methylpyridine-4-carboxylic acid

• ChemBase ID: 795918
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: OC(=O)c1c(c(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)c(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H5Cl2NO2/c1-3-4(7(11)12)2-5(8)10-6(3)9/h2H,1H3,(H,11,12)
• InChIKey: TWYNDQHXDSFICB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dichloro-3-methylpyridine-4-carboxylic acid
• Synonyms: 2,6-dichloro-3-methylisonicotinic acid

Database IDs

• CAS Number: 1256835-40-1

CALCULATED PROPERTIES

• Acid pKa: 3.3722155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46090287
• LogD (pH = 7.4): -0.83475095
• Log P: 2.5750215
• Molar Refractivity: 47.9307 cm^3
• Polarizability: 17.57625 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%