1,2,3,4-Tetrahydro-9-acridinamine hydrochloride (CED0007858)

Record Information
Version1.0
Creation Date2016-05-22 04:00:43 UTC
Update Date2026-04-05 18:48:44 UTC
Accession NumberCHEM017200
Identification
Common Name1,2,3,4-Tetrahydro-9-acridinamine hydrochloride
ClassSmall Molecule
Description
1,2,3,4-Tetrahydro-9-acridinamine hydrochloride belongs to the benzoquinolines, a subclass of quinolines and derivatives within the organic compounds. It has the formula C13H15ClN2 and an average molecular weight of 234.73 g/mol. This substance is classified as an organoheterocyclic compound.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CognexKegg
Chemical FormulaC13H15ClN2
Average Molecular Mass234.730 g/mol
Monoisotopic Mass234.092 g/mol
CAS Registry Number1684-40-8
IUPAC Name1,2,3,4,9,10-hexahydroacridin-9-imine hydrochloride
Traditional Namecognex hydrochloride
SMILESCl.N=C1C2=C(CCCC2)NC2=CC=CC=C12
InChI IdentifierInChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H
InChI KeyZUFVXZVXEJHHBN-UHFFFAOYSA-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
  • 4-aminoquinoline
  • Aminoquinoline
  • Aminopyridine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azacycle
  • Organic salt
  • Organic nitrogen compound
  • Primary amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Organic chloride salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.39ALOGPS
logP2.41ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.91ChemAxon
pKa (Strongest Basic)12.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area35.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity74.99 m³·mol⁻¹ChemAxon
Polarizability22.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-2900000000-80d060bd80a77609e022Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-f079fea3c22dfb93c991Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-f079fea3c22dfb93c991Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-f079fea3c22dfb93c991Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-b997b4ff3d67aa24a63dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-b997b4ff3d67aa24a63dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-b997b4ff3d67aa24a63dNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
425.0Log mg/kg[240:760]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)110.857
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)214.942
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)248.183
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)587.295
5-hydroxytryptamine receptor 5A structureClick to view 3D structure5-hydroxytryptamine receptor 5AP47898HumansPredicted (SEA)114.905
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)223.272
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)213.774
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)353.591
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)412.523
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)245.381
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)753.347
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)681.648
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)293.803
Nischarin structureClick to view 3D structureNischarinQ9Y2I1HumansPredicted (SEA)7.16213
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)811.345
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)247.794
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)137.092
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)123.391
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)674.719
Click to view 3D structureButyrylcholinesteraseQ9JKC1Rattus norvegicusPredicted (SEA)61.6566
Click to view 3D structureAcetylcholinesteraseP23795Bos taurusPredicted (SEA)40.4816
Click to view 3D structureButyrylcholinesteraseQ9N1N9Equus caballusPredicted (SEA)65.9383
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)748.598
Mitogen-activated protein kinase kinase kinase 9 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 9P80192HumansPredicted (SEA)310.618
Mitogen-activated protein kinase kinase kinase 11 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 11Q16584HumansPredicted (SEA)356.705
Concentrations
Not Available
External Links
DrugBank IDDBSALT001053
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 ID15517
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References