| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:00:33 UTC |
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| Update Date | 2016-11-09 01:23:18 UTC |
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| Accession Number | CHEM045270 |
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| Identification |
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| Common Name | pyridine-2,4-dicarboxylic acid |
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| Class | Small Molecule |
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| Description | A pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. |
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| Contaminant Sources | |
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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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| 2,4-Pyridinedicarboxylic acid | ChEBI | | PYRIDINE-2,4-dicarboxylIC ACID | ChEBI | | 2,4-Pyridinedicarboxylate | Generator | | PYRIDINE-2,4-dicarboxylate | Generator | | Lutidinate | Generator | | 2,4-PDCA | MeSH | | 2,4-PDCX | MeSH |
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| Chemical Formula | C7H5NO4 |
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| Average Molecular Mass | 167.119 g/mol |
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| Monoisotopic Mass | 167.022 g/mol |
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| CAS Registry Number | 499-80-9 |
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| IUPAC Name | pyridine-2,4-dicarboxylic acid |
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| Traditional Name | 2,4-pyridinedicarboxylic acid |
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| SMILES | OC(=O)C1=CC(=NC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12) |
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| InChI Key | MJIVRKPEXXHNJT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring 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 | Pyridinecarboxylic acids and derivatives |
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| Direct Parent | Pyridinecarboxylic acids |
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| Alternative Parents | |
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| Substituents | - Pyridine carboxylic acid
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Azacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-0900000000-629c9fe8400b1b418f51 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-1fb7bb45250cdb7f6ee7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-9600000000-571972aa0a40d45a9648 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0900000000-b466dc158d45ce41543f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2900000000-e01dd6220d35fcdb3e5c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9400000000-55dac1ca279ce12fdb28 | 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 | Lutidinic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | 44737 |
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| PubChem Compound ID | 10365 |
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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 | |
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