| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:11:15 UTC |
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| Update Date | 2016-11-09 01:15:47 UTC |
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| Accession Number | CHEM018362 |
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| Identification |
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| Common Name | Levocabastine 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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| Livostin | Kegg | | (3S,4R)-3-Methyl-4-phenyl-1-[(1S,4S)-4-cyano-4-(4-fluorophenyl)cyclohexyl]piperidine-4-carboxylate hydrochloride | Generator |
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| Chemical Formula | C26H30ClFN2O2 |
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| Average Molecular Mass | 456.990 g/mol |
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| Monoisotopic Mass | 456.198 g/mol |
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| CAS Registry Number | 79547-78-7 |
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| IUPAC Name | (3S,4R)-3-methyl-4-phenyl-1-[(1s,4s)-4-cyano-4-(4-fluorophenyl)cyclohexyl]piperidine-4-carboxylic acid hydrochloride |
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| Traditional Name | levocabastine hydrochloride |
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| SMILES | Cl.C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1 |
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| InChI Identifier | InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1 |
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| InChI Key | OICFWWJHIMKBCD-VALQNVSPSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Piperidines |
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| Sub Class | Phenylpiperidines |
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| Direct Parent | Phenylpiperidines |
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| Alternative Parents | |
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| Substituents | - Phenylpiperidine
- Piperidinecarboxylic acid
- Cyclohexylamine
- Fluorobenzene
- Halobenzene
- Aralkylamine
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Carbonitrile
- Nitrile
- Organic oxygen compound
- Hydrochloride
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00di-2921500000-bd42bd3cb9c32c6cfecf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-7b8efb2178a906da2441 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000900000-7b8efb2178a906da2441 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0000900000-7b8efb2178a906da2441 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000900000-963fea5d0e5bc06547fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0000900000-963fea5d0e5bc06547fe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0000900000-963fea5d0e5bc06547fe | 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 | DBSALT001442 |
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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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