Calcium citrate tetrahydrateProduct ingredient for Calcium Citrate

Name
Calcium citrate tetrahydrate
Drug Entry
Calcium Citrate

Calcium citrate is a salt typically used as a source of calcium in a variety of over the counter supplements.

Accession Number
DBSALT001949
Structure
Thumb
Synonyms
calcimax / calcium citrate / calcium citrate (3:2), tetrahydrate / citracal / tricalcium dicitrate tetrahydrate
UNII
MLM29U2X85
CAS Number
5785-44-4
Weight
Average: 570.492
Monoisotopic: 569.9370864
Chemical Formula
C12H18Ca3O18
InChI Key
LNIZKKFWMDARJV-UHFFFAOYSA-H
InChI
InChI=1S/2C6H8O7.3Ca.4H2O/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);;;;4*1H2/q;;3*+2;;;;/p-6
IUPAC Name
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate) tetrahydrate
SMILES
O.O.O.O.[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
External Links
ChemSpider
4445549
Predicted Properties
PropertyValueSource
Water Solubility4.12 mg/mLALOGPS
logP0.13ALOGPS
logP-1.3ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity68.14 m3·mol-1ChemAxon
Polarizability14.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon