sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

• ChemBase ID: 111237
• Molecular Formular: C6H9NaO7
• Molecular Mass: 216.12123
• Monoisotopic Mass: 216.02459691
• SMILES: [Na+].OC1OC(C(O)C(O)C1O)C(=O)[O-]
• Canonical SMILES: OC1OC(C(=O)[O-])C(C(C1O)O)O.[Na+]
• InChI: InChI=1S/C6H10O7.Na/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;/h1-4,6-9,12H,(H,10,11);/q;+1/p-1
• InChIKey: MSXHSNHNTORCAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
• IUPAC Traditional name: potassium 3,4,5,6-tetrahydroxyoxane-2-carboxylate
• Synonyms: SODIUM ALGINATE

Database IDs

• CAS Number: 9005-38-3
• PubChem SID: 162103050
• PubChem CID: 5102882

CALCULATED PROPERTIES

• Acid pKa: 3.207791
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• Molar Refractivity: 46.6279 cm^3
• Polarizability: 15.090313 Å^3
• Polar Surface Area: 130.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AZ5820000