| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:41:20 UTC |
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| Updated at | 2021-01-04 18:49:01 UTC |
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| CannabisDB ID | CDB005644 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 1-butyl-2-azaindole |
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| Description | 1-Butyl-2-azaindole also known as 1-butylindazole is an alkylindazole. It is a butylated derivative of indazole and one of several alkylated isomers of indazole. More formally, 1-Butyl-2-azaindole belongs to the class of organic compounds known as indazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a pyrazoline ring (five-member ring containing two nitrogen atoms, 3 carbon atoms and one double bond). 1-Butyl-2-azaindole is one of several structural isomers of butyl-2-azaindole which can be substituted by one butyl group at different positions of the benzene and pyrazoline rings. Butyl-2-azaindoles are found in marijuana smoke. 1-Butyl-2-azaindole is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C11H14N2 |
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| Average Molecular Weight | 174.25 |
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| Monoisotopic Molecular Weight | 174.1157 |
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| IUPAC Name | 1-butyl-1H-1,3-benzodiazole |
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| Traditional Name | 1-butyl-1,3-benzodiazole |
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| CAS Registry Number | 4886-30-0 |
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| SMILES | CCCCN1C=NC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C11H14N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,9H,2-3,8H2,1H3 |
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| InChI Key | SHPPDRZENGVOOR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| 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 |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 363308 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 410458 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| General References | Not Available |
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