| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:47:08 UTC |
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| Updated at | 2021-01-04 18:49:10 UTC |
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| CannabisDB ID | CDB005702 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 5-Methylbenzoxazole |
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| Description | 5-Methylbenzoxazole or 5-Methyl-1,3-benzoxazole is a methylated derivative of benzoxazole in which the methyl substituent positioning at C-5 of the benzene ring. 5-Methylbenzoxazole belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring. Oxazole is a five-membered aromatic ring with a nitrogen and an oxygen atom at the 1- and 3-position, respectively. 5-Methyl-1,3-benzoxazole is one of several structural isomers of methylbenzoxazole wherein the methyl group is substituted at different positions of benzoxazole. Methylbenzoxazoles are found in cannabis smoke. 5-Methylbenzoxazole 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 | C8H7NO |
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| Average Molecular Weight | 133.15 |
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| Monoisotopic Molecular Weight | 133.0528 |
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| IUPAC Name | 5-methyl-1,3-benzoxazole |
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| Traditional Name | 5-methyl-1,3-benzoxazole |
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| CAS Registry Number | 10531-78-9 |
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| SMILES | CC1=CC2=C(OC=N2)C=C1 |
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| InChI Identifier | InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3 |
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| InChI Key | UBIAVBGIRDRQLD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzoxazoles |
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| Sub Class | Not Available |
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| Direct Parent | Benzoxazoles |
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| Alternative Parents | |
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| Substituents | - Benzoxazole
- Benzenoid
- Heteroaromatic compound
- Oxazole
- Azole
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 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 | 2007084 |
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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 | 2724970 |
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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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