Product Ingredient Calcium aminosalicylate trihydratefor DB00233 (Aminosalicylic Acid)

Name
Calcium aminosalicylate trihydrate
Drug
DB00233 (Aminosalicylic 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