| Record Information |
|---|
| Version | 1.0 |
|---|
| Created at | 2020-04-27 16:41:13 UTC |
|---|
| Updated at | 2021-01-04 18:49:01 UTC |
|---|
| CannabisDB ID | CDB005643 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Cannabis Compound Identification |
|---|
| Common Name | 1-butyl-6-azaindole |
|---|
| Description | 1-Butyl-6-azaindole or 1-Butyl-1H-pyrrolo[2,3-c]pyridine, belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is a 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Pyrrolopyridines are colorless and almost odorless compounds. 1-Butyl-6-azaindole is also classified as an alkyl-6-azaindole. 1-Butyl-6-azaindole is one of several structural isomers of butyl-6-azaindole which is substituted by one butyl group at different positions of the pyridine and pyrrole rings. Butyl-6-Azaindoles are found in marijuana smoke. 1-Butyl-6-Azaindole is formed during the combustion of cannabis ( Ref:DOI ). |
|---|
| Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C11H14N2 |
|---|
| Average Molecular Weight | 174.25 |
|---|
| Monoisotopic Molecular Weight | 174.1157 |
|---|
| IUPAC Name | 1-butyl-1H-pyrrolo[2,3-c]pyridine |
|---|
| Traditional Name | 1-butylpyrrolo[2,3-c]pyridine |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCCCN1C=CC2=C1C=NC=C2 |
|---|
| InChI Identifier | InChI=1S/C11H14N2/c1-2-3-7-13-8-5-10-4-6-12-9-11(10)13/h4-6,8-9H,2-3,7H2,1H3 |
|---|
| InChI Key | VFVGVBZSLHTLNP-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Pyrrolopyridines |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Pyrrolopyridines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Pyrrolopyridine
- Substituted pyrrole
- Pyridine
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organic nitrogen 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 | Not Available |
|---|
| 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 | 61172508 |
|---|
| KEGG Compound ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 89415438 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| References |
|---|
| General References | Not Available |
|---|
