Calcium aminosalicylate trihydrateProduct ingredient for Aminosalicylic Acid

Name
Calcium aminosalicylate trihydrate
Drug Entry
Aminosalicylic Acid

An antitubercular agent often administered in association with isoniazid. The sodium salt of the drug is better tolerated than the free acid.

Accession Number
DBSALT001940
Structure
Thumb
Synonyms
Benzoic acid, 4-amino-2-hydroxy-, calcium salt (2:1), trihydrate / Calcium 4-aminosalicylate (1:2) trihydrate / Calcium aminosalicylate / Nippas calcium / p-aminosalicylic acid calcium salt trihydrate / Salicylic acid, p-amino-, calcium salt (2:1), trihydrate
UNII
9VF16M7FWU
CAS Number
6059-16-1
Weight
Average: 398.381
Monoisotopic: 398.0638211
Chemical Formula
C14H18CaN2O9
InChI Key
IPLQYSPEGHNJCQ-UHFFFAOYSA-L
InChI
InChI=1S/2C7H7NO3.Ca.3H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;3*1H2/q;;+2;;;/p-2
IUPAC Name
calcium 4-amino-2-hydroxybenzoic acid 4-amino-2-oxidobenzoate trihydrate
SMILES
O.O.O.[Ca++].NC1=CC(O)=C(C=C1)C(O)=O.NC1=CC([O-])=C(C=C1)C([O-])=O
External Links
ChemSpider
32699019
Predicted Properties
PropertyValueSource
Water Solubility4.98 mg/mLALOGPS
logP1.04ALOGPS
logP0.83ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.68ChemAxon
pKa (Strongest Basic)2.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.21 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.38 m3·mol-1ChemAxon
Polarizability13.49 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon