| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:46:03 UTC |
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| Updated at | 2021-01-04 18:49:09 UTC |
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| CannabisDB ID | CDB005691 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Propylbenzimidazole |
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| Description | 1-Propylbenzimidazole is an alkylbenzimidazole. It is a propylated derivative of benzimidazole in which the propyl substituent positioning at N-1 of the imidazole ring. 1-Propylbenzimidazole belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five-member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 1-Propylbenzimidazole is one of several structural isomers of propylbenzimidazole wherein the propyl group is substituted at different positions of the benzene and imidazole rings. Propylbenzimidazoles are found in marijuana (cannabis) smoke. 1-Propylbenzimidazole is formed duting the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C10H12N2 |
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| Average Molecular Weight | 160.22 |
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| Monoisotopic Molecular Weight | 160.1 |
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| IUPAC Name | 1-propyl-1H-1,3-benzodiazole |
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| Traditional Name | 1-propyl-1,3-benzodiazole |
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| CAS Registry Number | 7665-66-9 |
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| SMILES | CCCN1C=NC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3 |
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| InChI Key | LZUVIELFLONRSS-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 | 645728 |
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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 | 738769 |
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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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