sodium 2-(carboxymethoxy)acetate

• ChemBase ID: 111167
• Molecular Formular: C4H5NaO5
• Molecular Mass: 156.06927
• Monoisotopic Mass: 156.00346754
• SMILES: [Na+].OC(=O)COCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)COCC(=O)O.[Na+]
• InChI: InChI=1S/C4H6O5.Na/c5-3(6)1-9-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-1
• InChIKey: WESJBTCFPDPYGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(carboxymethoxy)acetate
• IUPAC Traditional name: potassium 2-(carboxymethoxy)acetate
• Synonyms: SODIUM HYDROGEN DIGLYCOLATE

Database IDs

• PubChem SID: 162106461
• PubChem CID: 23688988

CALCULATED PROPERTIES

• Acid pKa: 2.9585164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1802955
• LogD (pH = 7.4): -7.7134953
• Log P: -0.91948396
• Molar Refractivity: 36.0188 cm^3
• Polarizability: 10.064173 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218036

MP Biomedicals Rare Chemical collection