sodium (5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate hydrate

• ChemBase ID: 149786
• Molecular Formular: C6H9NaO7
• Molecular Mass: 216.12123
• Monoisotopic Mass: 216.02459691
• SMILES: C([C@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.O.[Na+]
• Canonical SMILES: OC[C@H]([C@H]1OC(=O)C(=C1O)[O-])O.O.[Na+]
• InChI: InChI=1S/C6H8O6.Na.H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-10H,1H2;;1H2/q;+1;/p-1/t2-,5-;;/m1../s1
• InChIKey: NKESWEQTVZVSSF-DMWQRSMXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate hydrate
• IUPAC Traditional name: sodium (5R)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-5H-furan-3-olate hydrate
• Synonyms: D-Isoascorbic acid sodium salt monohydrate; Sodium erythorbate monohydrate; Sodium D-isoascorbate monohydrate; D-异抗坏血酸 钠盐 一水合物; 异抗坏血酸钠 一水合物; D-异抗坏血酸钠 一水合物

Database IDs

• CAS Number: 63524-04-9
• EC Number: 228-973-9
• MDL Number: MFCD03788863
• PubChem SID: 162243948; 24873047
• PubChem CID: 54691414

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 47.5824 cm^3
• Polarizability: 14.099697 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7NaO6 · H2O

DETAILS

Sigma Aldrich - 496332

Application
antioxidant
Packaging
250 g in poly bottle