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

• ChemBase ID: 102472
• Molecular Formular: C3H7CaO6P
• Molecular Mass: 210.135841
• Monoisotopic Mass: 209.96061555
• SMILES: [Ca+2].OCC(O)COP(=O)([O-])[O-]
• Canonical SMILES: OCC(COP(=O)([O-])[O-])O.[Ca+2]
• InChI: InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
• InChIKey: IWIRHXNCFWGFJE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 3-(phosphonatooxy)propane-1,2-diol
• IUPAC Traditional name: calcium(2+) glyceryl phosphate
• Synonyms: Calcium glycerophosphate; GLYCEROPHOSPHATE CALCIUM SALT; CALCIUM GLYCERYLPHOSPHATE

Database IDs

• CAS Number: 27214-00-2; 1336-00-1
• EC Number: 215-643-4
• PubChem SID: 162089822
• PubChem CID: 120096

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

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101818

Calcium Salt
Usually contains 50% -isomer and 50% DL -α-isomer.