| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 05:18:41 UTC |
|---|
| Update Date | 2016-11-09 01:15:49 UTC |
|---|
| Accession Number | CHEM018527 |
|---|
| Identification |
|---|
| Common Name | Azepexole hydrochloride |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 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 |
|
|---|
| Chemical Formula | C9H17Cl2N3O |
|---|
| Average Molecular Mass | 254.160 g/mol |
|---|
| Monoisotopic Mass | 253.075 g/mol |
|---|
| CAS Registry Number | 36067-72-8 |
|---|
| IUPAC Name | 6-ethyl-2H,3H,4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride |
|---|
| Traditional Name | 6-ethyl-3H,4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-imine dihydrochloride |
|---|
| SMILES | Cl.Cl.CCN1CCC2=C(CC1)OC(=N)N2 |
|---|
| 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 |
|---|
| InChI Key | HBLPYIOKPJVFQW-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Azepines |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Azepines |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| 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 | | 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 |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 169743 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
