sodium 2-(6-methylpyridin-2-yl)acetate

• ChemBase ID: 290089
• Molecular Formular: C8H8NNaO2
• Molecular Mass: 173.14439
• Monoisotopic Mass: 173.04527278
• SMILES: O=C([O-])Cc1nc(C)ccc1.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1cccc(n1)C.[Na+]
• InChI: InChI=1S/C8H9NO2.Na/c1-6-3-2-4-7(9-6)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);/q;+1/p-1
• InChIKey: ODMBIOQJFCXTLC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(6-methylpyridin-2-yl)acetate
• IUPAC Traditional name: sodium 2-(6-methylpyridin-2-yl)acetate
• Synonyms: Sodium 2-(6-methylpyridin-2-yl)acetate

Database IDs

• PubChem SID: 180675620
• PubChem CID: 66570666

CALCULATED PROPERTIES

• Acid pKa: 3.6156552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.79849195
• LogD (pH = 7.4): -2.244414
• Log P: -0.5296732
• Molar Refractivity: 50.2653 cm^3
• Polarizability: 15.290887 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%