Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:32:05 UTC |
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Update Date | 2021-09-26 22:55:39 UTC |
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HMDB ID | HMDB0246517 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Amino-4-methylpyridine |
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Description | 4-methyl-1,2-dihydropyridin-2-imine belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Based on a literature review very few articles have been published on 4-methyl-1,2-dihydropyridin-2-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-4-methylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-4-methylpyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8) |
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Synonyms | Value | Source |
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2-amino-4-Picoline | MeSH | VMI 20-4 | MeSH | 2-amino-4-Picoline nitrate | MeSH | 2-amino-4-Picoline hydrochloride | MeSH | 4-Methyl-2-aminopyridine | MeSH | Aminton | MeSH | 2-amino-4-Picolinium | MeSH | 2-Amino-4-methylpyridine | MeSH |
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Chemical Formula | C6H8N2 |
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Average Molecular Weight | 108.1411 |
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Monoisotopic Molecular Weight | 108.068748266 |
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IUPAC Name | 4-methyl-1,2-dihydropyridin-2-imine |
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Traditional Name | 4-methyl-1H-pyridin-2-imine |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(=N)NC=C1 |
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InChI Identifier | InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8) |
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InChI Key | ORLGLBZRQYOWNA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. |
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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 | Aminopyridines and derivatives |
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Direct Parent | Aminopyridines and derivatives |
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Alternative Parents | |
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Substituents | - Methylpyridine
- Aminopyridine
- Imidolactam
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Amino-4-methylpyridine,1TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)[NH]C=C1 | 1187.8 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)[NH]C=C1 | 1284.9 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)[NH]C=C1 | 1743.3 | Standard polar | 33892256 | 2-Amino-4-methylpyridine,1TMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C)C=C1 | 1341.6 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C)C=C1 | 1352.7 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C)C=C1 | 1778.5 | Standard polar | 33892256 | 2-Amino-4-methylpyridine,2TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)N([Si](C)(C)C)C=C1 | 1474.2 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,2TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)N([Si](C)(C)C)C=C1 | 1499.2 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,2TMS,isomer #1 | CC1=CC(=N[Si](C)(C)C)N([Si](C)(C)C)C=C1 | 1667.6 | Standard polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)[NH]C=C1 | 1435.4 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)[NH]C=C1 | 1484.5 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)[NH]C=C1 | 1902.8 | Standard polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C(C)(C)C)C=C1 | 1533.0 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C(C)(C)C)C=C1 | 1561.5 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,1TBDMS,isomer #2 | CC1=CC(=N)N([Si](C)(C)C(C)(C)C)C=C1 | 1900.4 | Standard polar | 33892256 | 2-Amino-4-methylpyridine,2TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C1 | 1837.6 | Semi standard non polar | 33892256 | 2-Amino-4-methylpyridine,2TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C1 | 1891.7 | Standard non polar | 33892256 | 2-Amino-4-methylpyridine,2TBDMS,isomer #1 | CC1=CC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C=C1 | 1889.4 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-4-methylpyridine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-6900000000-af61d12b082559bee698 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Amino-4-methylpyridine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 10V, Positive-QTOF | splash10-0a4i-0900000000-146d87faf4475145387b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 20V, Positive-QTOF | splash10-0a4i-4900000000-61290e356b7ece5a6041 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 40V, Positive-QTOF | splash10-052f-9200000000-bd35eef486551e410b11 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 10V, Negative-QTOF | splash10-0a4i-0900000000-fedc375a47b37a5dc447 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 20V, Negative-QTOF | splash10-0a4i-1900000000-e9d3b5ce238fb81c50e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 40V, Negative-QTOF | splash10-052f-9200000000-7ec4ae44f24eb969fcd5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 10V, Positive-QTOF | splash10-0a4i-0900000000-0f7e6606314edbd6492a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 20V, Positive-QTOF | splash10-0a4i-9800000000-a15df73b802a780ddb34 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 40V, Positive-QTOF | splash10-00mo-9000000000-a8bee4b5192598885814 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 10V, Negative-QTOF | splash10-0a4i-0900000000-1d4d8b4513a018558199 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 20V, Negative-QTOF | splash10-0a4i-1900000000-e5675bd75b724dee19ef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Amino-4-methylpyridine 40V, Negative-QTOF | splash10-03di-9000000000-32039c1bbc11cad4a36e | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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