| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 17:23:01 UTC |
|---|
| Updated at | 2021-01-06 19:07:02 UTC |
|---|
| CannabisDB ID | CDB006037 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 4-Aminoquinoline |
|---|
| Description | 4-Aminoquinoline belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. A patent application for 4-aminoquinoline compounds was filed in 2002 and published in 2005. The compound has been used as a precursor for the synthesis of its derivatives. 4-Aminoquinoline is a very strong basic compound (based on its pKa). 4-Aminoquinoline is a form of aminoquinoline with the amino group at the 4-position of the quinoline. A variety of derivatives of 4-aminoquinoline are antimalarial agents useful in treating erythrocytic plasmodial infections. Other uses for the derivatives are: anti-asthmatic, antibacterial, anti-fungal, anti-malarial, antiviral and anti-inflammatory agents. Examples include amodiaquine, chloroquine, and hydroxychloroquine. 4-Aminoquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C9H8N2 |
|---|
| Average Molecular Weight | 144.17 |
|---|
| Monoisotopic Molecular Weight | 144.0687 |
|---|
| IUPAC Name | 1,4-dihydroquinolin-4-imine |
|---|
| Traditional Name | 4-aminoquinoline |
|---|
| CAS Registry Number | 578-68-7 |
|---|
| SMILES | N=C1C=CNC2=CC=CC=C12 |
|---|
| InChI Identifier | InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11) |
|---|
| InChI Key | FQYRLEXKXQRZDH-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Quinolines and derivatives |
|---|
| Sub Class | Aminoquinolines and derivatives |
|---|
| Direct Parent | 4-aminoquinolines |
|---|
| Alternative Parents | |
|---|
| Substituents | - 4-aminoquinoline
- Aminopyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
Not Available | | Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
|
|---|
| Predicted Properties | [] |
|---|
| Spectra |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | 4-Aminoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kf-0900000000-4e77c8621f37dfa268ca | Spectrum | | Predicted GC-MS | 4-Aminoquinoline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9300000000-64ec60a7c6a8cb63cd2e | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-10-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-1900000000-38df49176f54d9ff53c3 | 2021-10-12 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| Pathways |
|---|
| Pathways | Not Available |
|---|
| Protein Targets |
|---|
| Enzymes | Not Available |
|---|
| Transporters | Not Available |
|---|
| Metal Bindings | Not Available |
|---|
| Receptors | Not Available |
|---|
| Transcriptional Factors | Not Available |
|---|
| Concentrations Data |
|---|
| Not Available |
|---|
| External Links |
|---|
| HMDB ID | HMDB0246363 |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 61751 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | Not Available |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
