Aminosalicylate calciumProduct ingredient for Aminosalicylic Acid

Name
Aminosalicylate calcium
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
DBSALT001939
Structure
Thumb
Synonyms
Anhydrous calcium aminosalicylate / Benzoic acid, 4-amino-2-hydroxy-, calcium salt (2:1) / Calcium 4-aminosalicylate (1:2) / p-aminosalicylic acid calcium salt
UNII
73I4QDW01W
CAS Number
133-15-3
Weight
Average: 344.336
Monoisotopic: 344.032127
Chemical Formula
C14H12CaN2O6
InChI Key
XDWVNCOPMIEDJK-UHFFFAOYSA-L
InChI
InChI=1S/2C7H7NO3.Ca/c2*8-4-1-2-5(7(10)11)6(9)3-4;/h2*1-3,9H,8H2,(H,10,11);/q;;+2/p-2
IUPAC Name
calcium 4-amino-2-hydroxybenzoic acid 4-amino-2-oxidobenzoate
SMILES
[Ca++].NC1=CC(O)=C(C=C1)C(O)=O.NC1=CC([O-])=C(C=C1)C([O-])=O
External Links
ChemSpider
8103717
ChEMBL
CHEMBL2105983
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