| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:39:23 UTC |
|---|
| Updated at | 2021-01-22 17:44:17 UTC |
|---|
| CannabisDB ID | CDB005625 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 1-Ethyl-9H-carbazole |
|---|
| Description | 1-Ethyl-9H-carbazole is an ethylated derivative of carbazole in which the ethyl substituent is located at position 1. 1-Ethyl-9H-carbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are tricyclic aromatic hydrocarbon compounds containing a pyrrole ring fused on either side to a benzene ring. 1-Ethyl-9H-carbazole is one of several structural isomers of ethylcarbazole wherein the ethyl group is substituted at different positions of carbazole. 1-Ethyl-9H-carbazole appears as a white to grey crystalline powder that is insoluble in water. 1-Ethyl-9H-carbazole is used as an intermediate for dyes, pharmaceuticals and agricultural chemicals. It can also be used as a plasticizer in guest-host polymers to yield highly efficient photorefractive polymer composites. 1-Ethyl-9H-carbazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C14H13N |
|---|
| Average Molecular Weight | 195.27 |
|---|
| Monoisotopic Molecular Weight | 195.1048 |
|---|
| IUPAC Name | 1-ethyl-9H-carbazole |
|---|
| Traditional Name | 1-ethyl-9H-carbazole |
|---|
| CAS Registry Number | 19275-57-1 |
|---|
| SMILES | CCC1=C2NC3=CC=CC=C3C2=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C14H13N/c1-2-10-6-5-8-12-11-7-3-4-9-13(11)15-14(10)12/h3-9,15H,2H2,1H3 |
|---|
| InChI Key | HOQAPVYOGBLGOC-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Indoles and derivatives |
|---|
| Sub Class | Carbazoles |
|---|
| Direct Parent | Carbazoles |
|---|
| Alternative Parents | |
|---|
| Substituents | - Carbazole
- Indole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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 | 1-Ethyl-9H-carbazole, 1 TMS, 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 | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | 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 | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FoodDB ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 10696199 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 12395959 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
