4-chloro-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 804547
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: OC(=O)c1c(ccnc1C)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccnc1C
• InChI: InChI=1S/C7H6ClNO2/c1-4-6(7(10)11)5(8)2-3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: SJURQBMTXUBKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-2-methylpyridine-3-carboxylic acid
• Synonyms: 4-CHLORO-2-METHYL-NICOTINIC ACID

Database IDs

• CAS Number: 914219-06-0

CALCULATED PROPERTIES

• Acid pKa: 2.063914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8067849
• LogD (pH = 7.4): -2.1835876
• Log P: -0.14500856
• Molar Refractivity: 40.5536 cm^3
• Polarizability: 15.512844 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%