Methylparaben sodiumProduct ingredient for Methylparaben

Name
Methylparaben sodium
Drug Entry
Methylparaben

Methylparaben is used in allergenic testing.

Accession Number
DBSALT002761
Structure
Synonyms
Methylparaben, sodium salt / Sodium 4-carbomethoxyphenolate / Sodium methylparaben / Sodium p-methoxycarbonylphenoxide
UNII
CR6K9C2NHK
CAS Number
5026-62-0
Weight
Average: 174.131
Monoisotopic: 174.02928837
Chemical Formula
C8H7NaO3
InChI Key
PESXGULMKCKJCC-UHFFFAOYSA-M
InChI
InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
IUPAC Name
sodium 4-(methoxycarbonyl)benzen-1-olate
SMILES
[Na+].COC(=O)C1=CC=C([O-])C=C1
ChemSpider
19863
ChEMBL
CHEMBL2106903
Predicted Properties
PropertyValueSource
Water Solubility11.8 mg/mLALOGPS
logP1.32ALOGPS
logP1.67Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.5Chemaxon
pKa (Strongest Basic)-6.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area49.36 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity50.61 m3·mol-1Chemaxon
Polarizability14.74 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon