Hydroxytacrine maleate (CHEM018167)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:02:27 UTC
Update Date2016-11-09 01:15:44 UTC
Accession NumberCHEM018167
Identification
Common NameHydroxytacrine maleate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MentaneKegg
(2Z)-But-2-enedioate; 9-imino-1,2,3,4,9,10-hexahydroacridin-1-olGenerator
Velnacrine maleic acidGenerator
1,2,3,4-tetrahydro-9-Aminoacridine-1-olMeSH
9-amino-1,2,3,4-Tetrahydroacridin-1-olMeSH
1,2,3,4-tetrahydro-9-Aminoacridin-1-ol maleateMeSH
1-HydroxytacrineMeSH
9-ATHCOMeSH
VelnacrineMeSH
(2Z)-But-2-enedioate
9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol
Chemical FormulaC17H18N2O5
Average Molecular Mass330.340 g/mol
Monoisotopic Mass330.122 g/mol
CAS Registry Number118909-22-1
IUPAC Name(2Z)-but-2-enedioic acid; 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol
Traditional Name9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol; maleic acid
SMILES[H]\C(=C(/[H])C(O)=O)C(O)=O.OC1CCCC2=C1C(=N)C1=CC=CC=C1N2
InChI IdentifierInChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI KeyNEEKVKZFYBQFGT-BTJKTKAUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentAcridines
Alternative Parents
Substituents
  • Acridine
  • Aminoquinoline
  • 4-aminoquinoline
  • Aminopyridine
  • Dicarboxylic acid or derivatives
  • Pyridine
  • Fatty acyl
  • Fatty acid
  • Benzenoid
  • Unsaturated fatty acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility0.27 g/LALOGPS
logP1.46ALOGPS
logP-0.41ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)15.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.51 m³·mol⁻¹ChemAxon
Polarizability23.42 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-83fb9a271d1564f71816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-83fb9a271d1564f71816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-83fb9a271d1564f71816Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-9cd5e47411db0aef25cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-9cd5e47411db0aef25cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-9cd5e47411db0aef25cdSpectrum
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 IDNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5702293
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available