Calcium ascorbate dihydrateProduct ingredient for Calcium ascorbate

Name
Calcium ascorbate dihydrate
Drug Entry
Calcium ascorbate
Accession Number
DBSALT002770
Structure
Thumb
Synonyms
Calcium L-ascorbate dihydrate / Ester-C / L-ascorbic acid, calcium salt (2:1), dihydrate / Vitamin C (as calcium ascorbate)
External IDs
E-302 / E302 / Ins no.302 / Ins-302
UNII
183E4W213W
CAS Number
5743-28-2
Weight
Average: 426.34
Monoisotopic: 426.0322462
Chemical Formula
C12H18CaO14
InChI Key
RGJHWLDSRIHFKY-FWCDDDAWSA-L
InChI
InChI=1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
IUPAC Name
calcium bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate) dihydrate
SMILES
O.O.[Ca++].OC[[email protected]](O)[[email protected]]1OC(=O)C(O)=C1[O-].OC[[email protected]](O)[[email protected]]1OC(=O)C(O)=C1[O-]
ChemSpider
17339240
ChEMBL
CHEMBL3184533
Predicted Properties
PropertyValueSource
Water Solubility16.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.9ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area110.05 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.58 m3·mol-1ChemAxon
Polarizability14.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon