Acetophenazine dimaleate (CHEM019653)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:22:09 UTC
Update Date2016-11-09 01:16:02 UTC
Accession NumberCHEM019653
Identification
Common NameAcetophenazine dimaleate
ClassSmall Molecule
DescriptionA maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2-Hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleateChEBI
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleateChEBI
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)ChEBI
2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleateChEBI
Acetophenazine maleateChEBI
Tindal maleateChEBI
TindalKegg
1-(2-Hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleic acidGenerator
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleic acidGenerator
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleic acid (1:2) (salt)Generator
2-Acetyl-10-(3-(4-(b-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleateGenerator
2-Acetyl-10-(3-(4-(b-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acidGenerator
2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acidGenerator
2-Acetyl-10-(3-(4-(β-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleateGenerator
2-Acetyl-10-(3-(4-(β-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acidGenerator
Acetophenazine maleic acidGenerator
Tindal maleic acidGenerator
Acetophenazine dimaleic acidGenerator
Acetophenazine, (Z)-2-maleate (1:2) saltMeSH
AcetophenazineMeSH
Acetophenazine, ion (1+)MeSH
(Z)-But-2-enedioate;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanoneGenerator
Chemical FormulaC31H37N3O10S
Average Molecular Mass643.710 g/mol
Monoisotopic Mass643.220 g/mol
CAS Registry Number5714-00-1
IUPAC Namebis((2Z)-but-2-enedioic acid); 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one
Traditional Nameacetophenazine; bis(maleic acid)
SMILES[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(CCO)CC2)C=C1
InChI IdentifierInChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChI KeyNUKVZKPNSKJGBK-SPIKMXEPSA-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
  • Alkyldiarylamine
  • Diarylthioether
  • Acetophenone
  • Tertiary aliphatic/aromatic amine
  • Aryl thioether
  • Aryl ketone
  • Aryl alkyl ketone
  • N-alkylpiperazine
  • Fatty acid
  • Fatty acyl
  • Piperazine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • 1,4-diazinane
  • Unsaturated fatty acid
  • Para-thiazine
  • 1,2-aminoalcohol
  • Ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Thioether
  • Alkanolamine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.06 g/LALOGPS
logP3.48ALOGPS
logP2.65ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.46ChemAxon
pKa (Strongest Basic)8.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.02 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity121.7 m³·mol⁻¹ChemAxon
Polarizability46.83 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-2b5bf6ce94caa5b10e8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-2b5bf6ce94caa5b10e8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000009000-2b5bf6ce94caa5b10e8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000009000-4713616158c02a156ab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000009000-4713616158c02a156ab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000009000-4713616158c02a156ab5Spectrum
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 IDDBSALT001415
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 LinkAcetophenazine
Chemspider IDNot Available
ChEBI ID2402
PubChem Compound ID5281082
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=14064235
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14212064