calcium 3-(phosphonatooxy)propane-1,2-diol hydrate

• ChemBase ID: 152627
• Molecular Formular: C3H9CaO7P
• Molecular Mass: 228.151121
• Monoisotopic Mass: 227.97118024
• SMILES: C(C(COP(=O)([O-])[O-])O)O.O.[Ca+2]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.O.[Ca+2]
• InChI: InChI=1S/C3H9O6P.Ca.H2O/c4-1-3(5)2-9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;1H2/q;+2;/p-2
• InChIKey: ILSFDSREGJGPRB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 3-(phosphonatooxy)propane-1,2-diol hydrate
• IUPAC Traditional name: calcium glycerol 1-phosphate hydrate
• Synonyms: Glycerol phosphate calcium salt hydrate; Glycerophosphoric acid calcium salt hydrate; Calcium glycerophosphate hydrate; Calcii glycerophosphas; 甘油磷酸酯 钙盐 水合物; 甘油磷酸钙水合物; 甘油磷酸钙

Database IDs

• CAS Number: 1336-00-1; 28917-82-0
• EC Number: 215-643-4; 249-312-0
• MDL Number: MFCD00151656
• Beilstein Number: 6099192
• Merck Index: 141670
• PubChem SID: 24873321; 24873330; 162246771
• PubChem CID: 71311563

CALCULATED PROPERTIES

• Acid pKa: 1.5077547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• Molar Refractivity: 29.1456 cm^3
• Polarizability: 12.625253 Å^3
• Polar Surface Area: 112.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥96% (calc. based on dry substance, T); 97%
• Grade: Ph Eur
• Cation Traces: Ca: ≥18.3%
• Loss on Drying: ≤15% loss on drying, 150 °C, 4 h
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C3H7CaO6P · xH2O

DETAILS

Sigma Aldrich - 50043

Packaging
250 g in poly bottle