Moricizine hydrochloride (CHEM019613)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:20:27 UTC
Update Date2016-11-09 01:16:01 UTC
Accession NumberCHEM019613
Identification
Common NameMoricizine hydrochloride
ClassSmall Molecule
DescriptionA hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EthmozineChEBI
Ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochlorideChEBI
Moracizine HCLChEBI
Moracizine hydrochlorideChEBI
Moricizine HCLChEBI
Ethyl 10-(b-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochlorideGenerator
Ethyl 10-(b-N-morpholinylpropionyl)phenothiazine-2-carbamic acid hydrochlorideGenerator
Ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamic acid hydrochlorideGenerator
Ethyl 10-(β-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochlorideGenerator
Ethyl 10-(β-N-morpholinylpropionyl)phenothiazine-2-carbamic acid hydrochlorideGenerator
Hydrochloride, moricizineMeSH
EtmozinMeSH
MoracizinMeSH
MoricizineMeSH
MoracizineMeSH
EthmozinMeSH
Ethyl N-[10-(3-morpholin-4-ylpropanoyl)phenothiazin-2-yl]carbamic acid;hydrochlorideGenerator
Moricizine hydrochlorideMeSH
Chemical FormulaC22H26ClN3O4S
Average Molecular Mass463.980 g/mol
Monoisotopic Mass463.133 g/mol
CAS Registry Number29560-58-5
IUPAC NameN-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}ethoxycarboximidic acid hydrochloride
Traditional NameN-{10-[3-(morpholin-4-yl)propanoyl]phenothiazin-2-yl}ethoxycarboximidic acid hydrochloride
SMILESCl.CCOC(O)=NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1
InChI IdentifierInChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H
InChI KeyGAQAKFHSULJNAK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Beta amino acid or derivatives
  • Diarylthioether
  • Aryl thioether
  • Para-thiazine
  • Morpholine
  • Oxazinane
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Thioether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Hydrochloride
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.045 g/LALOGPS
logP2.83ALOGPS
logP1.11ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)6.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.9 m³·mol⁻¹ChemAxon
Polarizability45.99 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0udi-7922200000-f23a3bdf495d68c042fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000900000-6f02bfaacc65f359de03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-6f02bfaacc65f359de03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900000-6f02bfaacc65f359de03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-d223b3fcfc0338aff65cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-d223b3fcfc0338aff65cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000900000-d223b3fcfc0338aff65cSpectrum
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 IDDBSALT000994
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 LinkMoracizine
Chemspider IDNot Available
ChEBI ID60937
PubChem Compound ID34632
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available