| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:40:22 UTC |
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| Update Date | 2016-11-09 01:15:53 UTC |
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| Accession Number | CHEM018923 |
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| Identification |
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| Common Name | Talipexole |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| BHT 920 | MeSH | | 2-amino-6-Allyl-5,6,7,8-tetrahydro-4H-thiazolo-(5,4-D)azepin-dihydrochloride | MeSH | | Talipexole | MeSH | | b HT920 | MeSH | | 6-Allyl-2-amino-5,6,7,8-tetrahydro-4H-thiazolo(4,5-D)azepin dihydrochloride | MeSH | | b-HT 920 | MeSH |
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| Chemical Formula | C10H15N3S |
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| Average Molecular Mass | 209.310 g/mol |
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| Monoisotopic Mass | 209.099 g/mol |
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| CAS Registry Number | 101626-70-4 |
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| IUPAC Name | 6-(prop-2-en-1-yl)-2H,3H,4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-imine |
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| Traditional Name | 6-(prop-2-en-1-yl)-3H,4H,5H,7H,8H-[1,3]thiazolo[4,5-d]azepin-2-imine |
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| SMILES | C=CCN1CCC2=C(CC1)SC(=N)N2 |
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| InChI Identifier | InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12) |
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| InChI Key | DHSSDEDRBUKTQY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azepines |
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| Sub Class | Not Available |
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| Direct Parent | Azepines |
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| Alternative Parents | |
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| Substituents | - Aralkylamine
- Azepine
- Heteroaromatic compound
- Thiazole
- Azole
- Tertiary aliphatic amine
- Tertiary amine
- Isothiourea
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-6900000000-06bc8d257cdb4d1b1a1a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1190000000-9033b93cebf4fdf7b551 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-3920000000-36a9b0d2915a8a573c5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9500000000-1d0e9c0ca0855e5626b6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0190000000-1760b22c3a8c964df901 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-5960000000-33dfe658dcff4e423d5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9200000000-71529494efa17db5edb9 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0258691 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 5181 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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