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

• ChemBase ID: 295465
• Molecular Formular: C6H7NaO6
• Molecular Mass: 198.10595
• Monoisotopic Mass: 198.01403223
• SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.[Na+]
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=C1O)[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/t2-,5+;/m0./s1
• InChIKey: PPASLZSBLFJQEF-RXSVEWSESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate
• IUPAC Traditional name: sodium (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-oxo-5H-furan-3-olate
• Synonyms: Vitamin C sodium salt; L-Ascorbic acid sodium salt; L-抗坏血酸钠

Database IDs

• CAS Number: 134-03-2
• EC Number: 205-126-1
• MDL Number: MFCD00082340
• Beilstein Number: 3767246
• Merck Index: 14830
• PubChem SID: 180680996
• PubChem CID: 54685048

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: ca 220°C

Safety Information

• RTECS: CI7671000
• TSCA Listed: 是

Product Information

• Purity: 99%