Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:17:42 UTC |
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Updated at | 2021-01-04 20:37:43 UTC |
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CannabisDB ID | CDB005409 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 3,5-Dimethylpyridine |
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Description | 3,5-Dimethylpyridine, (CH3)2C5H3N, a heterocyclic organic compound also known as 3,5-lutidine, 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. It is one of several dimethyl-substituted derivatives of pyridine, all of which are referred to as lutidines. 3,5-Dimethylpyridine is a weakly basic compound. It is a colorless liquid with mildly basic properties, a green, fatty, roasted flavor, and a pungent, noxious odor. It is found in tea. It is a precursor to the drug omeprazole. It is produced industrially by condensation of acrolein, ammonia, and formaldehyde ( Ref:DOI ). The biodegradation of pyridines proceeds via multiple pathways (PMID: 17593747 ). Although pyridine is an excellent source of carbon, nitrogen, and energy for certain microorganisms, methylation significantly retards degradation of the pyridine ring ( Ref:DOI ). 3,5-Dimethylpyridine 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 | C7H9N |
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Average Molecular Weight | 107.16 |
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Monoisotopic Molecular Weight | 107.0735 |
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IUPAC Name | 3,5-dimethylpyridine |
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Traditional Name | 3,5-dimethylpyridine |
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CAS Registry Number | 591-22-0 |
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SMILES | CC1=CC(C)=CN=C1 |
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InChI Identifier | InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 |
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InChI Key | HWWYDZCSSYKIAD-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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MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, positive | splash10-0a4i-1900000000-30e4886f8457b7af928f | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 4V, positive | splash10-0a4i-4900000000-7f97aa5f571462b367d1 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-0aou-9700000000-0792c1913f73a8ce4191 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 7V, positive | splash10-066u-9300000000-f3697e4bbebf9c31921f | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-cc27f9d1ec96f89ad689 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-ce00c2121467266a7ec8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-a5ababa5ee1289d3dfd0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-8ce4c30a0dbd9e6f1b36 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-8b7e610cea8d6f96498f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9400000000-07f4945ba29a37cc8161 | 2016-08-03 | 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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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 | 11565 |
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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 | - Philipp B, Hoff M, Germa F, Schink B, Beimborn D, Mersch-Sundermann V: Biochemical interpretation of quantitative structure-activity relationships (QSAR) for biodegradation of N-heterocycles: a complementary approach to predict biodegradability. Environ Sci Technol. 2007 Feb 15;41(4):1390-8. doi: 10.1021/es061505d. [PubMed:17593747 ]
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