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

• ChemBase ID: 90864
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: n1c(c(c(cc1C)Cl)C(=O)O)Cl
• Canonical SMILES: Cc1cc(Cl)c(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C7H5Cl2NO2/c1-3-2-4(8)5(7(11)12)6(9)10-3/h2H,1H3,(H,11,12)
• InChIKey: CIVCELMLGDGMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2,4-dichloro-6-methylpyridine-3-carboxylic acid
• Synonyms: 2,4-Dichloro-6-methylpyridine-3-carboxylic acid; 3-Carboxy-2,4-dichloro-6-methylpyridine; 2,4-Dichloro-6-methylnicotinic acid 95%; 2,4-Dichloro-6-methylnicotinic acid

Database IDs

• CAS Number: 56022-07-2
• MDL Number: MFCD03086007
• PubChem SID: 162077573
• PubChem CID: 820405

CALCULATED PROPERTIES

• Acid pKa: 3.5314708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0109263025
• LogD (pH = 7.4): -1.3931038
• Log P: 1.972793
• Molar Refractivity: 46.4197 cm^3
• Polarizability: 17.557705 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%