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3344-18-1 molecular structure
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bis(2-hydroxypropane-1,2,3-tricarboxylate) trimagnesium

ChemBase ID: 130001
Molecular Formular: C12H10Mg3O14------
Molecular Mass: 451.1144
Monoisotopic Mass: 449.9621801
SMILES and InChIs

SMILES:
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg].[Mg].[Mg]
Canonical SMILES:
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Mg].[Mg].[Mg]
InChI:
InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/p-6
InChIKey:
AOHMFUYIHARAGR-UHFFFAOYSA-H

Cite this record

CBID:130001 http://www.chembase.cn/molecule-130001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-hydroxypropane-1,2,3-tricarboxylate) trimagnesium
IUPAC Traditional name
dicitrate trimagnesium
Synonyms
Trimagnesium citrate
CAS Number
3344-18-1
PubChem SID
162224287
PubChem CID
20835962
Wikipedia Title
Trimagnesium_citrate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 68.1352 cm3 Polarizability 14.119506 Å3
Polar Surface Area 140.62 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
White powder expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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