Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:47:02 UTC |
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Updated at | 2021-01-04 18:49:10 UTC |
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CannabisDB ID | CDB005701 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | Hydroxymethylquinoline |
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Description | 4-Hydroxy-2-methylquinoline also known as 4-Hydroxyquinaldine or 2-Methyl-4-quinolinol belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 4-Hydroxy-2-methylquinoline is one of several structural isomers of hydroxymethylquinoline wherein the methyl and hydroxyl groups are substituted at different positions of quinoline. 4-Hydroxy-2-methylquinoline can act as an intermediate in the synthesis of dequalinium chloride and as a pharmaceutical intermediate. Hydroxymethylquinolines are found in cannabis smoke. 4-Hydroxy-2-methylquinoline 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 | C10H9NO |
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Average Molecular Weight | 159.19 |
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Monoisotopic Molecular Weight | 159.0684 |
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IUPAC Name | 2-methyl-1,4-dihydroquinolin-4-one |
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Traditional Name | 2-methyl-1H-quinolin-4-one |
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CAS Registry Number | 607-67-0 |
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SMILES | CC1=CC(=O)C2=CC=CC=C2N1 |
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InChI Identifier | InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) |
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InChI Key | NWINIEGDLHHNLH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Quinolones and derivatives |
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Direct Parent | Hydroquinolones |
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Alternative Parents | |
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Substituents | - Dihydroquinolone
- Dihydroquinoline
- Methylpyridine
- Pyridine
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen 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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Hydroxymethylquinoline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Orbitrap 7V, negative | splash10-0a4i-0900000000-9088e1796c44959e3404 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, negative | splash10-0a4i-0900000000-6bfd7ecf85981a34395d | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, negative | splash10-0aor-1900000000-c4f9059338682211deff | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 10V, negative | splash10-014i-4900000000-34f76b17c97223e3467c | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 12V, negative | splash10-014i-9700000000-5d2493372a723fea8f32 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, negative | splash10-014i-9300000000-4e4ae834734fe8fe67ee | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 15V, negative | splash10-014i-9000000000-b09a5d89ee72f2355be2 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 8V, positive | splash10-03di-0900000000-2bf7852087e047045b58 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 11V, positive | splash10-02t9-3900000000-d7ad8bdae2546d60a3ec | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, positive | splash10-016r-8900000000-2b368f90326d96e75fde | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 16V, positive | splash10-05rc-9400000000-69026ca1f34385326aab | 2020-07-22 | 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 | 69089 |
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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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