Eprazinone dihydrochloride (CHEM019135)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:51:00 UTC
Update Date2016-11-09 01:15:56 UTC
Accession NumberCHEM019135
Identification
Common NameEprazinone dihydrochloride
ClassSmall Molecule
DescriptionA hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2-Benzoylpropyl)-2-(2-ethoxy-2-phenylethyl)piperazine dihydrochlorideChEBI
1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazine dihydrochlorideChEBI
2-(4-(beta-Ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochlorideChEBI
EftapanChEBI
Eprazinone dihydrochlorideChEBI
Eprazinone HCLChEBI
ResplenChEBI
2-(4-(b-Ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochlorideGenerator
2-(4-(Β-ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochlorideGenerator
1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazineMeSH
1-(2-Phenyl-2-ethoxy)ethyl-4-(3-phenyl-2-methyl-3-propanone)piperazineMeSH
3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenoneMeSH
Eprazinone dihydrochloride, 3-(14)C-labeledMeSH
Eprazinone hydrochlorideMeSH
EprazinoneMeSH
Chemical FormulaC24H34Cl2N2O2
Average Molecular Mass453.445 g/mol
Monoisotopic Mass452.200 g/mol
CAS Registry Number10402-53-6
IUPAC Name3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride
Traditional Nameeprazinone dihydrochloride
SMILESCl.Cl.CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H
InChI KeyBPMQVOKMMQFZGV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Benzylether
  • Phenylpropane
  • Benzoyl
  • Aryl alkyl ketone
  • Aralkylamine
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • 1,4-diazinane
  • Piperazine
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Dialkyl ether
  • Azacycle
  • Ether
  • Organoheterocyclic compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrochloride
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP3.78ALOGPS
logP4.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)7.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity115.29 m³·mol⁻¹ChemAxon
Polarizability44.38 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-9a3f8ca166c233a3cc21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-9a3f8ca166c233a3cc21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000900000-9a3f8ca166c233a3cc21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-ae236297c3b5c944f8f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-ae236297c3b5c944f8f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-ae236297c3b5c944f8f8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001085
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEprazinone
Chemspider IDNot Available
ChEBI ID31551
PubChem Compound ID73356
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237598
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237603
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237604
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16409921
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19059327
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6997154