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

• ChemBase ID: 65622
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1c(c(nc(c1)Cl)C(=O)O)C
• Canonical SMILES: Clc1ccc(c(n1)C(=O)O)C
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-3-5(8)9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: ODSPBBWQVLWOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-methylpyridine-2-carboxylic acid
• Synonyms: 6-Chloro-3-methylpicolinic acid; 6-Chloro-3-methylpyridine-2-carboxylic Acid

Database IDs

• CAS Number: 1201924-32-4
• MDL Number: MFCD16249840
• PubChem SID: 162031361
• PubChem CID: 46941470

CALCULATED PROPERTIES

• Acid pKa: 3.4428988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07672199
• LogD (pH = 7.4): -1.2587502
• Log P: 2.1366498
• Molar Refractivity: 41.6926 cm^3
• Polarizability: 15.553273 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C369520

6-Chloro-3-methylpyridine-2-carboxylic Acid is disubstituted pyridinecarboxylic acid used in the preparation of biologically active compounds such as inhibitors of Janus kinases and PDK1.