| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:39:54 UTC |
|---|
| Updated at | 2021-01-04 20:37:47 UTC |
|---|
| CannabisDB ID | CDB005630 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 1-ethyl-beta-carboline |
|---|
| Description | 1-Ethyl-beta-carboline, also known as 1-ethyl-9H-pyrido[3,4-b]indole, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. 1-Ethyl-beta-carboline is a strongly basic compound. It is also classified as an alkylcarboline. 1-Ethyl-beta-carboline is an ethylated derivative of beta-carboline and one of several structural isomers of ethyl-beta-carboline which is substituted by one ethyl group at different positions. Ethyl-beta-carbolines are found in marijuana smoke and are formed during the combustion of cannabis (( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C13H12N2 |
|---|
| Average Molecular Weight | 196.25 |
|---|
| Monoisotopic Molecular Weight | 196.1 |
|---|
| IUPAC Name | 1-ethyl-9H-pyrido[3,4-b]indole |
|---|
| Traditional Name | 1-ethyl-9H-pyrido[3,4-b]indole |
|---|
| CAS Registry Number | 20127-61-1 |
|---|
| SMILES | CCC1=C2NC3=CC=CC=C3C2=CC=N1 |
|---|
| InChI Identifier | InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3 |
|---|
| InChI Key | YTQRHYCHEIXUIU-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Alkaloids and derivatives |
|---|
| Class | Harmala alkaloids |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Harmala alkaloids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Indole
- Indole or derivatives
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen 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 | [] |
|---|
