| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:11:37 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018367 |
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| Identification |
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| Common Name | (-)-Quinpirole 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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| Quinpirole HCL | ChEMBL | | Quinpirole hydrochloride | MeSH | | Quinpirole | MeSH | | Quinpirole monohydrochloride | MeSH |
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| Chemical Formula | C13H22ClN3 |
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| Average Molecular Mass | 255.790 g/mol |
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| Monoisotopic Mass | 255.150 g/mol |
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| CAS Registry Number | 85798-08-9 |
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| IUPAC Name | (4aR,8aR)-5-propyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole hydrochloride |
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| Traditional Name | (4aR,8aR)-5-propyl-2H,4H,4aH,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole hydrochloride |
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| SMILES | Cl.[H][C@]12CCCN(CCC)[C@]1([H])CC1=CNN=C1C2 |
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| InChI Identifier | InChI=1S/C13H21N3.ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;/h9-10,13H,2-8H2,1H3,(H,14,15);1H/t10-,13-;/m1./s1 |
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| InChI Key | HJHVRVJTYPKTHX-HTMVYDOJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Amines |
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| Direct Parent | Aralkylamines |
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| Alternative Parents | |
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| Substituents | - Aralkylamine
- Piperidine
- Heteroaromatic compound
- Pyrazole
- Azole
- Tertiary aliphatic amine
- Tertiary amine
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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, Positive | splash10-0a4i-0090000000-7f2a220f4f504356f1f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0090000000-7f2a220f4f504356f1f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0090000000-7f2a220f4f504356f1f4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-a55caf1ffed1b516c6ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-a55caf1ffed1b516c6ef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-a55caf1ffed1b516c6ef | 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 | 55397 |
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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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