[(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate

• ChemBase ID: 102226
• Molecular Formular: C6H14CaO10
• Molecular Mass: 286.24736
• Monoisotopic Mass: 286.02128763
• SMILES: O.O.OCC(O)C(=O)O[Ca]OC(=O)C(O)CO
• Canonical SMILES: OCC(C(=O)O[Ca]OC(=O)C(CO)O)O.O.O
• InChI: InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2
• InChIKey: OKEVQKKVYQHNFW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate
• IUPAC Traditional name: [(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate
• Synonyms: Calcium 2,3-Dihydroxypropionate; DL-GLYCERIC ACID CALCIUM SALT; 2,3-Dihydroxypropanoic acid hemicalcium salt; Hemicalcium DL-glycerate; hemi-Calcium DL-glycerate; DL-Glyceric acid hemicalcium salt hydrate

Database IDs

• CAS Number: 67525-74-0; 207300-72-9
• EC Number: 282-247-6
• MDL Number: MFCD00149289
• Beilstein Number: 4614104
• PubChem SID: 24895149; 162088613
• PubChem CID: 16219408

CALCULATED PROPERTIES

• Acid pKa: 11.692984
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.4208002
• LogD (pH = 7.4): -3.4208221
• Log P: -3.4208
• Molar Refractivity: 38.9118 cm^3
• Polarizability: 19.051191 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 °C (dec.)(lit.); 139°C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; ≥99.0% (NT); 99%
• Grade: puriss.
• Impurities: 1-2 mol/mol water
• Linear Formula: [HOCH2CH(OH)COO]2Ca · ×H2O

DETAILS

MP Biomedicals - 02100697

Calcium Salt
Crystalline
Dihydrate

Sigma Aldrich - G7274

包装
1, 5 g in poly bottle

Sigma Aldrich - G5000

Packaging
1 g in glass bottle

Sigma Aldrich - 50036

Other Notes
Preparation of the free acid from the salt1