| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:16:14 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018469 |
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| Identification |
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| Common Name | Pirlindole mesylate |
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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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| 12-Methyl-1,4-diazatetracyclo[7.6.1.0,.0,]hexadeca-9(16),10(15),11,13-tetraene; methanesulfonate | Generator | | 12-Methyl-1,4-diazatetracyclo[7.6.1.0,.0,]hexadeca-9(16),10(15),11,13-tetraene; methanesulphonate | Generator | | 12-Methyl-1,4-diazatetracyclo[7.6.1.0,.0,]hexadeca-9(16),10(15),11,13-tetraene; methanesulphonic acid | Generator | | Pirlindole mesylic acid | Generator |
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| Chemical Formula | C16H22N2O3S |
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| Average Molecular Mass | 322.420 g/mol |
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| Monoisotopic Mass | 322.135 g/mol |
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| CAS Registry Number | 207572-66-5 |
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| IUPAC Name | 12-methyl-1,4-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-9(16),10(15),11,13-tetraene; methanesulfonic acid |
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| Traditional Name | methanesulfonic acid; pirlindole |
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| SMILES | CS(O)(=O)=O.CC1=CC2=C(C=C1)N1CCNC3CCCC2=C13 |
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| InChI Identifier | InChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4) |
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| InChI Key | PVUYTBQAVAYLDE-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Carbazoles |
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| Direct Parent | Carbazoles |
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| Alternative Parents | |
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| Substituents | - Carbazole
- 3-alkylindole
- Indole
- Aralkylamine
- Benzenoid
- Methanesulfonate
- Pyrrole
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid or derivatives
- Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Secondary aliphatic amine
- Secondary amine
- Azacycle
- Organic oxide
- Organosulfur compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-00di-0009000000-485514968333eb2e38cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0009000000-485514968333eb2e38cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0009000000-485514968333eb2e38cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-1c62cc62afa9a7c77f57 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-1c62cc62afa9a7c77f57 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0009000000-1c62cc62afa9a7c77f57 | 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 | 2829432 |
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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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