CAS 813-94-5|tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)|E333|tricalcium dicitrate|Calcium citrate|tricalcium bis(citric acid)|tribasic calcium citrate|calcium citrate|calcium 2-hydroxy-1,...

General Information

Structure

Molecular Formula

C₁₂H₁₀Ca₃O₁₄

Molecular Mass

498.4334

Exact Mass

497.89482794

Charge

InChI

InChI=1S/2C6H8O7.3Ca/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);;;/q;;3*+2/p-6

InChIKey

FNAQSUUGMSOBHW-UHFFFAOYSA-H

Canonic Smiles

[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]

Isomeric Smiles

[Ca+2].[Ca+2].[Ca+2].O=C([O-])CC(O)(C(=O)[O-])CC(=O)[O-].[O-]C(=O)C(O)(CC(=O)[O-])CC(=O)[O-]

Calculated Properties

JChem

LogD (pH = 7.4)

-9.47

LogD (pH = 5.5)

-4.95

Log P

-1.32

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.05

Polar Surface Area

140.62

Polarizability

14.25

Molar Refractivity

68.14

LOG S

0.40

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)

Synonyms

E333Calcium citratetricalcium bis(citric acid)tribasic calcium citratecalcium citratecalcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)citric acid calcium salt (2:3)tricalcium dicitrate2-hydroxy-1,2,3-propanetricarboxylic acid calcium salt (2:3)tricalcium citratecalcium citrate, tribasictricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)calcium citrate tribasic

IUPAC Traditional name

tricalcium dicitrate calcium citrate

Brand Name

AcicontralCalcitrate

Names and Identifiers

Registration numbers

EC Number

212-391-7

CAS Number

813-94-5

Wikipedia Title

Calcium_citrate