Caldaret monohydrateProduct ingredient for Caldaret
- Name
- Caldaret monohydrate
- Drug Entry
- Caldaret
- Accession Number
- DBSALT002435
- Structure
Structure for Caldaret monohydrate (DBSALT002435)
- Synonyms
- Not Available
- External IDs
- MCC-135
- UNII
- 2SH110E854
- CAS Number
- 192509-24-3
- Weight
- Average: 274.34
Monoisotopic: 274.098728242 - Chemical Formula
- C11H18N2O4S
- InChI Key
- ZRQKZWAOIRVBFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2
- IUPAC Name
- 5-methyl-2-(piperazin-1-yl)benzene-1-sulfonic acid hydrate
- SMILES
- O.CC1=CC(=C(C=C1)N1CCNCC1)S(O)(=O)=O
- External Links
- ChemSpider
- 7992731
- Predicted Properties
Property Value Source Water Solubility 1.9 mg/mL ALOGPS logP -1.4 ALOGPS logP 0.021 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) -1.7 Chemaxon pKa (Strongest Basic) 8.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 66.91 m3·mol-1 Chemaxon Polarizability 26.28 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon