potassium 6-methylpyridine-3-carboxylate

• ChemBase ID: 88743
• Molecular Formular: C7H6KNO2
• Molecular Mass: 175.22634
• Monoisotopic Mass: 175.00356012
• SMILES: n1cc(ccc1C)C(=O)[O-].[K+]
• Canonical SMILES: Cc1ccc(cn1)C(=O)[O-].[K+]
• InChI: InChI=1S/C7H7NO2.K/c1-5-2-3-6(4-8-5)7(9)10;/h2-4H,1H3,(H,9,10);/q;+1/p-1
• InChIKey: PAZHUYSXEWSDPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-methylpyridine-3-carboxylate
• IUPAC Traditional name: potassium ion 6-methylpyridine-3-carboxylate
• Synonyms: Potassium 6-methylnicotinate

Database IDs

• PubChem SID: 162104647
• PubChem CID: 44119432

CALCULATED PROPERTIES

• Acid pKa: 1.9656993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1559364
• LogD (pH = 7.4): -2.4363825
• Log P: -0.99527913
• Molar Refractivity: 46.5859 cm^3
• Polarizability: 13.45753 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant