sodium 2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

• ChemBase ID: 102737
• Molecular Formular: C6H7NaO6
• Molecular Mass: 198.10595
• Monoisotopic Mass: 198.01403223
• SMILES: [Na+].OCC(O)C1OC(=O)C(=C1[O-])O
• Canonical SMILES: OCC(C1OC(=O)C(=C1[O-])O)O.[Na+]
• InChI: InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1
• InChIKey: PPASLZSBLFJQEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate
• IUPAC Traditional name: potassium 2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-olate
• Synonyms: Vitamin C Sodium Salt; Monosodium Ascorbate; Ascorbicin; Sodascorbate; L-ASCORBIC ACID SODIUM SALT

Database IDs

• CAS Number: 134-03-2
• EC Number: 205-126-1
• PubChem SID: 162088192
• PubChem CID: 23424000

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: 220°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CI7671000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02102890

Sodium Salt
Purity: 99%