potassium 5-(methoxycarbonyl)pyridine-3-carboxylate

• ChemBase ID: 64010
• Molecular Formular: C8H6KNO4
• Molecular Mass: 219.23584
• Monoisotopic Mass: 218.99338936
• SMILES: COC(=O)c1cc(C(=O)[O-])cnc1.[K+]
• Canonical SMILES: [O-]C(=O)c1cc(cnc1)C(=O)OC.[K+]
• InChI: InChI=1S/C8H7NO4.K/c1-13-8(12)6-2-5(7(10)11)3-9-4-6;/h2-4H,1H3,(H,10,11);/q;+1/p-1
• InChIKey: FXKBCTXZLXUHEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-(methoxycarbonyl)pyridine-3-carboxylate
• IUPAC Traditional name: potassium 5-(methoxycarbonyl)pyridine-3-carboxylate
• Synonyms: Potassium 5-(methoxycarbonyl)nicotinate

Database IDs

• CAS Number: 27247-34-3
• MDL Number: MFCD12026433
• PubChem SID: 162029749
• PubChem CID: 49760369

CALCULATED PROPERTIES

• Acid pKa: 3.7049835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3892589
• LogD (pH = 7.4): -2.8917058
• Log P: 0.41663325
• Molar Refractivity: 54.0197 cm^3
• Polarizability: 16.216145 Å^3
• Polar Surface Area: 79.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%