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1555-56-2(anhydrous) molecular structure
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disodium 3-(phosphonatooxy)propane-1,2-diol hexahydrate

ChemBase ID: 132677
Molecular Formular: C3H19Na2O12P
Molecular Mass: 324.129061
Monoisotopic Mass: 324.04095124
SMILES and InChIs

SMILES:
C(C(COP(=O)([O-])[O-])O)O.O.O.O.O.O.O.[Na+].[Na+]
Canonical SMILES:
OCC(COP(=O)([O-])[O-])O.O.O.O.O.O.O.[Na+].[Na+]
InChI:
InChI=1S/C3H9O6P.2Na.6H2O/c4-1-3(5)2-9-10(6,7)8;;;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;6*1H2/q;2*+1;;;;;;/p-2
InChIKey:
WYHXKNIXHCIVHR-UHFFFAOYSA-L

Cite this record

CBID:132677 http://www.chembase.cn/molecule-132677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-(phosphonatooxy)propane-1,2-diol hexahydrate
IUPAC Traditional name
disodium glycerol 1-phosphate hexahydrate
Synonyms
DL-α-Glycerophosphate disodium salt hydrate
rac-Glycerol 1-phosphate disodium salt hydrate
CAS Number
1555-56-2(anhydrous)
MDL Number
MFCD00150339
Beilstein Number
5177716
PubChem SID
24895242
162226954
24895086
PubChem CID
43835013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43835013 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)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥75% (enzymatic) expand Show data source
≥85% (enzymatic) expand Show data source
Impurities
~6 mol/mol water expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G6014 external link
Quality
The main impurity is β-glycerophosphate.
Sigma Aldrich - G2138 external link
包装
10 mg in autosmp vl

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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