6-chloro-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 112908
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(nc(cc1)Cl)C)C(=O)O
• Canonical SMILES: Cc1nc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: SGHDEIVHYSOLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-chloro-2-methylpyridine-3-carboxylic acid; 6-CHLORO-2-METHYL-3-PYRIDINECARBOXYLIC ACID; 6-Chloro-2-methylnicotinic acid

Database IDs

• CAS Number: 137129-98-7
• MDL Number: MFCD09842452
• PubChem SID: 162097863
• PubChem CID: 46223839

CALCULATED PROPERTIES

• Acid pKa: 3.557613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5691166
• LogD (pH = 7.4): -1.9891683
• Log P: 1.3687483
• Molar Refractivity: 41.6149 cm^3
• Polarizability: 15.553911 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 152 - 154 °C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: >97%; 95%; 95+%; 97%; 98%