| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:01:28 UTC |
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| Update Date | 2016-11-09 01:15:44 UTC |
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| Accession Number | CHEM018133 |
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| Identification |
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| Common Name | Cyclobenzaprine hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. |
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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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| Cyclobenzaprine HCL | ChEBI | | N,N-Dimethyl-5H-dibenzo(a,D)cycloheptene-Delta(5,gamma)-propylamine hydrochloride | ChEBI | | Flexeril | Kegg | | N,N-Dimethyl-5H-dibenzo(a,D)cycloheptene-delta(5,g)-propylamine hydrochloride | Generator | | N,N-Dimethyl-5H-dibenzo(a,D)cycloheptene-δ(5,γ)-propylamine hydrochloride | Generator | | Cyclobenzaprine | MeSH | | Lisseril | MeSH | | N,N-Dimethyl-5H-dibenzo(a,D)cycloheptene-δ(5,g)-propylamine hydrochloride | Generator |
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| Chemical Formula | C20H22ClN |
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| Average Molecular Mass | 311.848 g/mol |
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| Monoisotopic Mass | 311.144 g/mol |
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| CAS Registry Number | 6202-23-9 |
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| IUPAC Name | dimethyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine hydrochloride |
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| Traditional Name | cyclobenzaprine hydrochloride |
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| SMILES | Cl.CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H |
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| InChI Key | VXEAYBOGHINOKW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Dibenzocycloheptenes |
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| Sub Class | Not Available |
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| Direct Parent | Dibenzocycloheptenes |
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| Alternative Parents | |
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| Substituents | - Dibenzocycloheptene
- Tertiary aliphatic amine
- Tertiary amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Hydrochloride
- Organonitrogen compound
- Amine
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | |
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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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-2590000000-9458eab2140fc545f8d1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-66e3e2e95c7ca08eb9bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-66e3e2e95c7ca08eb9bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-66e3e2e95c7ca08eb9bb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-42ceec546c78b5e28c17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0009000000-42ceec546c78b5e28c17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0009000000-42ceec546c78b5e28c17 | 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 | DBSALT000479 |
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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 | Cyclobenzaprine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 3997 |
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| PubChem Compound ID | 22576 |
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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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