sodium 2-methyl-2-(pyridin-4-yl)propanoate

• ChemBase ID: 61535
• Molecular Formular: C9H10NNaO2
• Molecular Mass: 187.17097
• Monoisotopic Mass: 187.06092285
• SMILES: C(=O)(C(c1ccncc1)(C)C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(c1ccncc1)(C)C.[Na+]
• InChI: InChI=1S/C9H11NO2.Na/c1-9(2,8(11)12)7-3-5-10-6-4-7;/h3-6H,1-2H3,(H,11,12);/q;+1/p-1
• InChIKey: KIYASFVHAUTUNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-2-(pyridin-4-yl)propanoate
• IUPAC Traditional name: sodium 2-methyl-2-(pyridin-4-yl)propanoate
• Synonyms: Sodium 2-methyl-2-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD12401610
• PubChem SID: 162027276
• PubChem CID: 45598102

CALCULATED PROPERTIES

• Acid pKa: 3.873936
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.04420188
• LogD (pH = 7.4): -1.5544395
• Log P: 0.5413827
• Molar Refractivity: 55.1213 cm^3
• Polarizability: 17.199345 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false