Showing Compound Card for 2-Aminoquinoline (CDB006036)

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Record Information
Version1.0
Created at2020-04-27 17:22:55 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006036
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Aminoquinoline
Description2-Aminoquinoline, also known as 2-quinolinamine, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Aminoquinolines are derivatives of quinoline, most notable for their roles as antimalarial drugs. 2-Aminoquinoline is a very strong basic compound (based on its pKa). Outside of the human body, 2-Aminoquinoline has been detected, but not quantified in, mushrooms. 2-Aminoquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Quinolin-2-ylamineChEMBL, HMDB
Quinolin-2-amineChEMBL, HMDB
2-amino-QuinolineHMDB
2-QuinolinamineHMDB
2-Quinolinamine, 9ciHMDB
a-AminoquinolineHMDB
AminoquinolineHMDB
Fragment 19HMDB
QuinolinamineHMDB
Chemical FormulaC9H8N2
Average Molecular Weight144.17
Monoisotopic Molecular Weight144.0687
IUPAC Namequinolin-2-amine
Traditional Name2-aminoquinoline
CAS Registry Number580-22-3
SMILES
N=C1NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
InChI KeyGCMNJUJAKQGROZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassAminoquinolines and derivatives
Direct ParentAminoquinolines and derivatives
Alternative Parents
Substituents
  • Aminoquinoline
  • Aminopyridine
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point131.5 - 132.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP1.87Not Available
Predicted Properties
PropertyValueSource
logP1.47ALOGPS
logP1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.99 m³·mol⁻¹ChemAxon
Polarizability15.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Aminoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-0900000000-d0b10ae912e443d5ccd5Spectrum
Predicted GC-MS2-Aminoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Aminoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-c95c7cc47ce31b732a962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-fa46f8e1aada1d3796942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2900000000-83ca285de1492230a8432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-6ecf871b542900bc93052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6ecf871b542900bc93052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5900000000-d73551455327c40ec9992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-95bbe2b7dfc9b9638ba02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-6d8ebb9cce48e66d52712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-3900000000-5d880d522c8af38535212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-a43e340bb2a95a9ab2aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-5900000000-6c8a137dd15e281626442021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034175
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012467
KNApSAcK IDC00055407
Chemspider ID10901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminoquinoline
METLIN IDNot Available
PubChem Compound11379
PDB ID2AQ
ChEBI IDNot Available
References
General ReferencesNot Available