Showing Compound Card for 3-Aminoquinoline (CDB006035)

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Record Information
Version1.0
Created at2020-04-27 17:22:50 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006035
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Aminoquinoline
Description3-Aminoquinoline 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. 3-Aminoquinoline is a strong basic compound (based on its pKa). 3-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
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.18
Monoisotopic Molecular Weight144.0687
IUPAC Namequinolin-3-amine
Traditional Name3-aminoquinoline
CAS Registry Number580-17-6
SMILES
NC1=CC2=CC=CC=C2N=C1
InChI Identifier
InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2
InChI KeySVNCRRZKBNSMIV-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.57ALOGPS
logP1.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.91 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.68 m³·mol⁻¹ChemAxon
Polarizability15.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 3V, positivesplash10-0002-0900000000-65754b597a7e06ffd4252020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-0002-0900000000-2bd685c0631cb26824ca2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0002-0900000000-a5a1a5089f954c3844702020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0002-0900000000-e39189d76c41779c11fe2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0002-0900000000-b5b656c8e279169a70d72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0002-0900000000-fa2f547ea78e2eb66c4e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0002-0900000000-6a3bd13a2780c7c2eea72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-00kb-1900000000-de6cae26974aa2026ad22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-00kb-2900000000-4e191a5ee5c3c8678cdd2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-00ke-2900000000-203c56b332a101054f462020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-016v-3900000000-688b2c88c9e99e19ef202020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-016u-5900000000-9f0fb0cf332929c434402020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-00mo-8900000000-35429ed072d949c36e122020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-00mo-9700000000-9eff34a4f951544b03c82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-00mo-9400000000-423f34a99b308003dd772020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-00mo-9200000000-1ca02029e2b03fb505aa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0002-0900000000-814a2f929de819eb82cf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0002-0900000000-2d716a4c3762ee92b5122020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-014m-3900000000-7f8cc6c877f6531fd4a92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-00kf-8900000000-32ae8044a69dfe6a88962020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-00kf-9400000000-432c64dd645cf118d8b92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-014i-0900000000-3dcf84fd268e547ea8d72020-07-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10897
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11375
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available