| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:31:42 UTC |
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| Update Date | 2016-11-09 01:15:52 UTC |
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| Accession Number | CHEM018775 |
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| Identification |
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| Common Name | Riodipine |
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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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| 3,5-Dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid | Generator | | 2,6-Dimethyl-3,5-dimethoxycarbonyl-4-(O-difluoromethoxy)phenyl-1,4-dihydropyridine | MeSH | | Foridon | MeSH | | Ryodipine | MeSH | | Riodipine | MeSH |
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| Chemical Formula | C18H19F2NO5 |
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| Average Molecular Mass | 367.349 g/mol |
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| Monoisotopic Mass | 367.123 g/mol |
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| CAS Registry Number | 71653-63-9 |
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| IUPAC Name | 3,5-dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
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| Traditional Name | ryodipine |
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| SMILES | COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC |
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| InChI Identifier | InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,15,18,21H,1-4H3 |
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| InChI Key | AZVFIZVKGSPGPK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. |
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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 | Dihydropyridinecarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydropyridinecarboxylic acid derivative
- Phenoxy compound
- Phenol ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Vinylogous amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Secondary aliphatic amine
- Enamine
- Azacycle
- Secondary amine
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Alkyl halide
- Organopnictogen compound
- Alkyl fluoride
- Carbonyl group
- Organic oxygen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-3029000000-3521c3cdb658a0329142 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0009000000-b1ee975557435c69f779 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-1097000000-05b7c9b1072e4221ba8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kp3-1190000000-dc9f38b6942ab24f5675 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-731750a9d3194e878314 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0119000000-920dacfa2f4f0916ea5c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-5179000000-88967c836b35370a383f | 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 | HMDB0257237 |
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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 | 62136 |
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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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