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1336-00-1 molecular structure
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calcium 3-(phosphonatooxy)propane-1,2-diol

ChemBase ID: 102472
Molecular Formular: C3H7CaO6P
Molecular Mass: 210.135841
Monoisotopic Mass: 209.96061555
SMILES and InChIs

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

Cite this record

CBID:102472 http://www.chembase.cn/molecule-102472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 3-(phosphonatooxy)propane-1,2-diol
IUPAC Traditional name
calcium(2+) glyceryl phosphate
Synonyms
Calcium glycerophosphate
GLYCEROPHOSPHATE CALCIUM SALT
CALCIUM GLYCERYLPHOSPHATE
CAS Number
1336-00-1
27214-00-2
EC Number
215-643-4
PubChem SID
162089822
PubChem CID
120096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 120096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5077547  H Acceptors
H Donor LogD (pH = 5.5) -4.366909 
LogD (pH = 7.4) -5.247459  Log P -1.9625801 
Molar Refractivity 29.1456 cm3 Polarizability 12.625253 Å3
Polar Surface Area 112.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101818 external link
Calcium Salt
Usually contains 50% -isomer and 50% DL -α-isomer.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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