Benzylparaben sodiumProduct ingredient for Benzylparaben
- Name
- Benzylparaben sodium
- Drug Entry
- Benzylparaben
Benzylparaben is used in allergenic testing.
- Accession Number
- DBSALT002753
- Structure
Structure for Benzylparaben sodium (DBSALT002753)
- Synonyms
- Not Available
- UNII
- 82W7I990AN
- CAS Number
- 5693-29-8
- Weight
- Average: 250.229
Monoisotopic: 250.06058849 - Chemical Formula
- C14H11NaO3
- InChI Key
- JSMLEGBBJQVZGJ-UHFFFAOYSA-M
- InChI
- InChI=1S/C14H12O3.Na/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;/h1-9,15H,10H2;/q;+1/p-1
- IUPAC Name
- sodium 4-[(benzyloxy)carbonyl]benzen-1-olate
- SMILES
- [Na+].[O-]C1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1
- External Links
- ChemSpider
- 32698427
- Predicted Properties
Property Value Source Water Solubility 0.0956 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.4 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.5 Chemaxon pKa (Strongest Basic) -6.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 49.36 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.23 m3·mol-1 Chemaxon Polarizability 23.71 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