[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid calcium dihydride

• ChemBase ID: 155270
• Molecular Formular: C3H9CaO6P
• Molecular Mass: 212.151721
• Monoisotopic Mass: 211.97626562
• SMILES: C(C(CO)OP(=O)(O)O)O.[Ca]
• Canonical SMILES: OCC(OP(=O)(O)O)CO.[Ca]
• InChI: InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8)
• InChIKey: DATPUBMINXIEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid calcium dihydride
• IUPAC Traditional name: calcium dihydride β-glycerophosphorate
• Synonyms: Glycerol phosphate calcium salt; 甘油磷酸酯 钙盐

Database IDs

• CAS Number: 58409-70-4
• EC Number: 261-240-1
• MDL Number: MFCD00037173
• PubChem SID: 24895263; 162249408
• PubChem CID: 16219432

CALCULATED PROPERTIES

• Acid pKa: 1.1346252
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.4191055
• LogD (pH = 7.4): -5.5677385
• Log P: -1.9625801
• Molar Refractivity: 31.389 cm^3
• Polarizability: 12.865609 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: C3H7O6PCa

DETAILS

Sigma Aldrich - G6626

General description
Usually contains 80% β-isomer and 20% rac-α-isomer.
Application
β-glycerol phosphate can be used as part of a mineralization medium to aid in the differentiation of osteoblasts. 1