| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:29:29 UTC |
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| Updated at | 2021-01-04 20:37:45 UTC |
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| CannabisDB ID | CDB005527 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Methylisoquinoline |
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| Description | 3-Methylisoquinoline or 3-methyl-isoquinoline, belongs to the class of organic compounds known as isoquinolines and derivatives. Isoquinolines and derivatives are compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 3-Methylisoquinoline is a methylated derivative of isoquinoline. Isoquinoline is a structural isomer of quinoline. 3-Methylisoquinoline exists as a colorless hygroscopic liquid that is insoluble in water. 3-Methylisoquinoline is a moderately basic compound (based on its pKa). 3-Methylisoquinoline 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 | | Value | Source |
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| 3-Methyl-isoquinoline | ChEMBL |
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| Chemical Formula | C10H9N |
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| Average Molecular Weight | 143.19 |
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| Monoisotopic Molecular Weight | 143.0735 |
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| IUPAC Name | 3-methylisoquinoline |
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| Traditional Name | isoquinolone-3-methyl |
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| CAS Registry Number | 1125-80-0 |
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| SMILES | CC1=CC2=CC=CC=C2C=N1 |
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| InChI Identifier | InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3 |
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| InChI Key | FVVXWRGARUACNW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoquinolines and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Isoquinolines and derivatives |
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| Alternative Parents | |
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| Substituents | - Isoquinoline
- Methylpyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-0006-0900000000-6ff5882253c3e3f6c628 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0900000000-e1cafb2b698cc1be123a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-2900000000-cb391c977eeaea866f22 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-1118c5ed38e4813bde9a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-e4396157548ba54f1539 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-1900000000-9216307bf5c7b07be833 | 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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| 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 | 14306 |
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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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