(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one

• ChemBase ID: 102239
• Molecular Formular: C6H8O6
• Molecular Mass: 176.12412
• Monoisotopic Mass: 176.03208798
• SMILES: OC[C@H](O)[C@H]1OC(=C(O)C1=O)O
• Canonical SMILES: OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
• InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-2,3-dihydrofuran-3-one
• IUPAC Traditional name: ascorbate
• Synonyms: L-Threoascorbic acid, Antiscorbutic factor, Vitamin C; L-ASCORBIC ACID; L-ASCORBIC ACID, γ-IRRADIATED; Vitamin C; 3-Keto-1-Gulofuranolactone; 1-Xyloascorbic Acid; Ascorbate; L-3-Ketothreohexuronic acid lactone; Kyselina askorbova; 3-Oxo-L-gulofuranolactone; L-threo-Hex-2-enonic acid, gamma-lactone; L-Threoascorbic acid; Antiscorbutic factor; L-ASCORBIC ACID, ACS

Database IDs

• CAS Number: 50-81-7
• EC Number: 200-066-2
• PubChem SID: 162089933
• PubChem CID: 54670067

CALCULATED PROPERTIES

• Acid pKa: 0.71764356
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.3924065
• LogD (pH = 7.4): -4.4111934
• Log P: -1.26274
• Molar Refractivity: 46.2583 cm^3
• Polarizability: 14.376429 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192 °C (some decomposition)
• Density: 1.65 (water = 1)
• Vapor Pressure: 7.9179 Pa at 465.15 deg K

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Desiccate
• RTECS: CI7650000

Product Information

• Purity: ≥99.0%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02100769

White to slightly yellow crystals.
Approx. 325 mesh

MP Biomedicals - 02194586

Cell Culture Reagent
γ-Irradiated
Crystalline
Approx. 325 mesh

MP Biomedicals - 02152500

ACS Reagent Grade
Purity: ≥99.0%