sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate

• ChemBase ID: 76823
• Molecular Formular: C8H12NNaO5
• Molecular Mass: 225.17435
• Monoisotopic Mass: 225.06131677
• SMILES: N1(C(=O)OC(C1(O)C)(C)C)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CN1C(=O)OC(C1(C)O)(C)C.[Na+]
• InChI: InChI=1S/C8H13NO5.Na/c1-7(2)8(3,13)9(4-5(10)11)6(12)14-7;/h13H,4H2,1-3H3,(H,10,11);/q;+1/p-1
• InChIKey: VSYZYNTUWLNVKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate
• IUPAC Traditional name: sodium 2-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)acetate
• Synonyms: Sodium (4-hydroxy-2-oxo-4,5,5-trimethyl-1,3-oxazolidin-3-yl)acetate

Database IDs

• MDL Number: MFCD09998354
• PubChem SID: 162041725
• PubChem CID: 44118637

CALCULATED PROPERTIES

• Acid pKa: 3.6882277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8863758
• LogD (pH = 7.4): -3.3863811
• Log P: -0.076196216
• Molar Refractivity: 55.9443 cm^3
• Polarizability: 17.880259 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant