| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:15:18 UTC |
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| Updated at | 2021-01-04 20:37:42 UTC |
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| CannabisDB ID | CDB005385 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2,4,5-Trimethylpyridine |
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| Description | 2,4,5-Trimethylpyridine, also known as 2,4,5-collidine, is a heterocycle (or more precisely, a heteroaromatic) that consists of a pyridine ring substituted with three methyl groups and belongs to the class of organic compounds known as methylpyridines. It is one of six constitutional isomers of collidine. Collidine is the trivial name used to describe trimethyl derivatives of pyridine. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Pyridine is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2,4,5-Trimethylpyridine is a weakly basic compound. The chemical properties of methylpyridines resemble those of pyridine, although the presence of the methyl groups may prohibit some of the more straightforward reactions. 2,4,5-Trimethylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C8H11N |
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| Average Molecular Weight | 121.18 |
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| Monoisotopic Molecular Weight | 121.0891 |
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| IUPAC Name | 2,4,5-trimethylpyridine |
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| Traditional Name | 2,4,5-trimethylpyridine |
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| CAS Registry Number | 1122-39-0 |
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| SMILES | CC1=NC=C(C)C(C)=C1 |
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| InChI Identifier | InChI=1S/C8H11N/c1-6-4-8(3)9-5-7(6)2/h4-5H,1-3H3 |
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| InChI Key | MNDSSKADVGDFDF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Methylpyridines |
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| Direct Parent | Methylpyridines |
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| Alternative Parents | |
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| Substituents | - Methylpyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 | Not Available |
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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 | 14280 |
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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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