Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:31:58 UTC |
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Updated at | 2021-01-04 20:37:46 UTC |
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CannabisDB ID | CDB005552 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 5,7-Dimethyl-1H-indazole |
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Description | 5,7-Dimethyl-1H-indazole belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole moiety which is structurally characterized by a pyrazole fused to a benzene. Pyrazole is a five-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 5,7-Dimethyl-1H-indazole is a strongly basic compound. 5,7-Dimethyl-1H-indazole is a dimethylated derivative of indazole. 5,7-Dimethyl-1H-indazole is one of several structural isomers of dimethyl-1H-indazole which is substituted by two methyl group at different positions. Dimethyl-1H-indazoles are found in marijuana smoke ( Ref:DOI ). 5,7-Dimethyl-1H-indazole is formed during the combustion of cannabis. |
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Structure | |
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Synonyms | Not Available |
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Chemical Formula | C9H10N2 |
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Average Molecular Weight | 146.19 |
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Monoisotopic Molecular Weight | 146.0844 |
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IUPAC Name | 5,7-dimethyl-1H-indazole |
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Traditional Name | 5,7-dimethyl-1H-indazole |
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CAS Registry Number | 43067-41-0 |
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SMILES | CC1=CC(C)=C2NN=CC2=C1 |
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InChI Identifier | InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11) |
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InChI Key | VHRWRRDBAJITLR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrazoles |
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Sub Class | Indazoles |
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Direct Parent | Indazoles |
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Alternative Parents | |
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Substituents | - Indazole
- Benzopyrazole
- Benzenoid
- Heteroaromatic compound
- Pyrazole
- Azole
- 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 | Type | Description | Splash Key | View |
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Predicted GC-MS | 5,7-Dimethyl-1H-indazole, 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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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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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 | 512658 |
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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 | 589751 |
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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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