(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxy}calcio)oxy]-3-hydroxy-2,5-dihydrofuran-2-one dihydrate

• ChemBase ID: 147985
• Molecular Formular: C12H18CaO14
• Molecular Mass: 426.34092
• Monoisotopic Mass: 426.03224624
• SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O[Ca]OC1=C(C(=O)O[C@@H]1[C@H](CO)O)O)O)O.O.O
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=C1O[Ca]OC1=C(O)C(=O)O[C@@H]1[C@H](CO)O)O)O.O.O
• InChI: InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
• InChIKey: RGJHWLDSRIHFKY-FWCDDDAWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxy}calcio)oxy]-3-hydroxy-2,5-dihydrofuran-2-one dihydrate
• IUPAC Traditional name: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-[({[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy}calcio)oxy]-3-hydroxy-5H-furan-2-one dihydrate
• Synonyms: L-Ascorbic acid calcium salt dihydrate; Vitamin C calcium salt; Calcium L-ascorbate dihydrate; L-(+)-Ascorbic acid calcium salt dihydrate; (+)-Calcium L-ascorbate dihydrate; L-抗坏血酸 钙盐 二水合物; 维生素 C 钙盐; L-抗坏血酸钙二水合物; L-(+)-抗坏血酸 钙盐 二水合物; (+)-L-抗坏血酸钙 二水合物

Database IDs

• CAS Number: 5743-28-2
• EC Number: 227-261-5
• MDL Number: MFCD00149216
• Beilstein Number: 8172097
• PubChem SID: 24847026; 24862094; 162242165
• PubChem CID: 16211195

CALCULATED PROPERTIES

• Acid pKa: 7.6517477
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -4.9612556
• LogD (pH = 7.4): -5.170402
• Log P: -4.9582
• Molar Refractivity: 71.6354 cm^3
• Polarizability: 30.92577 Å^3
• Polar Surface Area: 192.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166 °C (dec.)(lit.)
• Flash Point: 300 °C; 572 °F
• Optical Rotation: [α]20/D +95°, c = 5 in H2O; [α]20/D +96±2°, c = 5% in H2O
• pH: 6.5-8.0 (25 °C, 10% in H2O)

Safety Information

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

Product Information

• Purity: ≥99.0% (NT); 99%
• Cation Traces: Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg
• Loss on Drying: ≤0.1% loss on drying, 20 °C (HV)
• Empirical Formula (Hill Notation): C12H14CaO12 · 2H2O

DETAILS

Sigma Aldrich - 359645

Packaging
100 g in poly bottle

Sigma Aldrich - 11138

Other Notes
L-Ascorbic acid, review1