Product Ingredient Aminosalicylate calciumfor DB00233 (Aminosalicylic Acid)

Name
Aminosalicylate calcium
Drug
DB00233 (Aminosalicylic 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