| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:17:02 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018487 |
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| Identification |
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| Common Name | Pinacidil monohydrate |
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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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| Pinacidil hydrate | Kegg | | Pindac | Kegg | | Pinacidil hydric acid | Generator | | N''-cyano-N-(1,4-dihydropyridin-4-ylidene)-n'-(3,3-dimethylbutan-2-yl)guanidine hydric acid | Generator | | 1-cyano-2-(3,3-Dimethylbutan-2-yl)-3-pyridin-4-ylguanidine;hydric acid | Generator | | Anhydrous, pinacidil | MeSH | | Pinacidil anhydrous | MeSH | | Pinacidil | MeSH | | PINACIDIL monohydric acid | Generator |
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| Chemical Formula | C13H21N5O |
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| Average Molecular Mass | 263.345 g/mol |
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| Monoisotopic Mass | 263.175 g/mol |
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| CAS Registry Number | 85371-64-8 |
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| IUPAC Name | N''-cyano-N-(1,4-dihydropyridin-4-ylidene)-N'-(3,3-dimethylbutan-2-yl)guanidine hydrate |
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| Traditional Name | N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(1H-pyridin-4-ylidene)guanidine hydrate |
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| SMILES | O.CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C |
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| InChI Identifier | InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 |
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| InChI Key | AFJCNBBHEVLGCZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Hydropyridines |
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| Direct Parent | Dihydropyridines |
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| Alternative Parents | |
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| Substituents | - Dihydropyridine
- Heteroaromatic compound
- Secondary ketimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 - LC-ESI-qTof , Positive | splash10-00dj-5900100000-ff326147a91040e1ae33 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00dj-5900100000-ff326147a91040e1ae33 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-bd43b77adea31787b637 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0090000000-bd43b77adea31787b637 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0090000000-bd43b77adea31787b637 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-209301a87e9ae5dc6eaf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-209301a87e9ae5dc6eaf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0090000000-209301a87e9ae5dc6eaf | 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 | DBSALT001806 |
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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 | 55329 |
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| Kegg Compound ID | C13729 |
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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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