| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:12:00 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018382 |
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| Identification |
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| Common Name | Tocainide 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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| Tonocard | Kegg | | 2-Amino-N-(2,6-dimethylphenyl)propanimidate hydrochloride | Generator | | Xylotocan | MeSH | | Tocainide monohydrochloride, (+-)-isomer | MeSH | | Tocainide monohydrochloride, (S)-isomer | MeSH | | Tocainide | MeSH | | Tocainide monohydrobromide, (R)-isomer | MeSH | | Tocainide, (+-)-isomer | MeSH | | Tocainide, (R)-isomer | MeSH | | AstraZeneca brand OF tocainide hydrochloride | MeSH | | Tocainide monohdyrochloride, (R)-isomer | MeSH | | Tocainide monohydrochloride | MeSH | | Tocainide, (S)-isomer | MeSH | | Tocainide hydrochloride | MeSH | | Hydrochloride, tocainide | MeSH |
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| Chemical Formula | C11H17ClN2O |
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| Average Molecular Mass | 228.720 g/mol |
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| Monoisotopic Mass | 228.103 g/mol |
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| CAS Registry Number | 35891-93-1 |
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| IUPAC Name | 2-amino-N-(2,6-dimethylphenyl)propanimidic acid hydrochloride |
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| Traditional Name | tocainide hydrochloride |
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| SMILES | Cl.CC(N)C(O)=NC1=C(C)C=CC=C1C |
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| InChI Identifier | InChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H |
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| InChI Key | AMZACPWEJDQXGW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid amides |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid amide
- Alanine or derivatives
- Anilide
- N-arylamide
- Xylene
- M-xylene
- Monocyclic benzene moiety
- Benzenoid
- Carboxamide group
- Secondary carboxylic acid amide
- Organic oxide
- Hydrochloride
- Organic nitrogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Carbonyl group
- Amine
- Organopnictogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-004i-0090000000-aeca7bc1505bd504702d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-aeca7bc1505bd504702d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-aeca7bc1505bd504702d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-3e13149199ad9e73ca24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-3e13149199ad9e73ca24 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-3e13149199ad9e73ca24 | 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 | DBSALT001138 |
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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 | 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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