| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:18:41 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018527 |
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| Identification |
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| Common Name | Azepexole hydrochloride |
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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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| b HT-933 | MeSH | | b-HT 933 | MeSH | | Azepexole, dihydrochloride | MeSH | | 2-amino-6-Ethyl-4,5,7,8-tetrahydro-6H-oxazolo(5,4-D)azepine dihydrochloride | MeSH | | BHT 933 | MeSH | | Azepexole | MeSH | | Azepoxol | MeSH |
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| Chemical Formula | C9H17Cl2N3O |
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| Average Molecular Mass | 254.160 g/mol |
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| Monoisotopic Mass | 253.075 g/mol |
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| CAS Registry Number | 36067-72-8 |
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| IUPAC Name | 6-ethyl-2H,3H,4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride |
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| Traditional Name | 6-ethyl-3H,4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride |
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| SMILES | Cl.Cl.CCN1CCC2=C(CC1)OC(=N)N2 |
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| InChI Identifier | InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H |
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| InChI Key | HBLPYIOKPJVFQW-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 | - Azepine
- Aralkylamine
- Azole
- Oxazole
- Heteroaromatic compound
- Tertiary amine
- Tertiary aliphatic amine
- Oxacycle
- Azacycle
- Amine
- Hydrocarbon derivative
- Primary amine
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrochloride
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-4e4d6e18b37a1714ebf7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-4e4d6e18b37a1714ebf7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-4e4d6e18b37a1714ebf7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0090000000-cc45fd6046880878081a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0090000000-cc45fd6046880878081a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0090000000-cc45fd6046880878081a | 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 | Not Available |
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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 | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 169743 |
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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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