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 23:23:21 UTC |
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Update Date | 2021-09-26 22:55:24 UTC |
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HMDB ID | HMDB0246363 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Aminoquinoline |
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Description | 1,4-dihydroquinolin-4-imine belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review very few articles have been published on 1,4-dihydroquinolin-4-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminoquinoline 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/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11) |
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Synonyms | Not Available |
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Chemical Formula | C9H8N2 |
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Average Molecular Weight | 144.1732 |
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Monoisotopic Molecular Weight | 144.068748266 |
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IUPAC Name | 1,4-dihydroquinolin-4-imine |
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Traditional Name | 4-aminoquinoline |
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CAS Registry Number | Not Available |
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SMILES | N=C1C=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11) |
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InChI Key | FQYRLEXKXQRZDH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Aminoquinolines and derivatives |
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Direct Parent | 4-aminoquinolines |
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Alternative Parents | |
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Substituents | - 4-aminoquinoline
- Aminopyridine
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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4-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 1628.8 | Semi standard non polar | 33892256 | 4-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 1655.1 | Standard non polar | 33892256 | 4-Aminoquinoline,1TMS,isomer #1 | C[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 2258.1 | Standard polar | 33892256 | 4-Aminoquinoline,1TMS,isomer #2 | C[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 1817.3 | Semi standard non polar | 33892256 | 4-Aminoquinoline,1TMS,isomer #2 | C[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 1763.4 | Standard non polar | 33892256 | 4-Aminoquinoline,1TMS,isomer #2 | C[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 2178.4 | Standard polar | 33892256 | 4-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C2=CC=CC=C12 | 1811.9 | Semi standard non polar | 33892256 | 4-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C2=CC=CC=C12 | 1881.6 | Standard non polar | 33892256 | 4-Aminoquinoline,2TMS,isomer #1 | C[Si](C)(C)N=C1C=CN([Si](C)(C)C)C2=CC=CC=C12 | 2029.6 | Standard polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 1885.4 | Semi standard non polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 1840.9 | Standard non polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=C[NH]C2=CC=CC=C12 | 2370.6 | Standard polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 2020.5 | Semi standard non polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 1979.3 | Standard non polar | 33892256 | 4-Aminoquinoline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CC(=N)C2=CC=CC=C21 | 2300.5 | Standard polar | 33892256 | 4-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2213.3 | Semi standard non polar | 33892256 | 4-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2272.2 | Standard non polar | 33892256 | 4-Aminoquinoline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2263.9 | 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 - 4-Aminoquinoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-0900000000-4e77c8621f37dfa268ca | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminoquinoline 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 - 4-Aminoquinoline 10V, Positive-QTOF | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminoquinoline 20V, Positive-QTOF | splash10-0002-0900000000-95bbe2b7dfc9b9638ba0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminoquinoline 40V, Positive-QTOF | splash10-014i-9300000000-64ec60a7c6a8cb63cd2e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminoquinoline 10V, Negative-QTOF | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminoquinoline 20V, Negative-QTOF | splash10-0006-0900000000-a43e340bb2a95a9ab2aa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminoquinoline 40V, Negative-QTOF | splash10-0006-1900000000-38df49176f54d9ff53c3 | 2021-10-12 | Wishart Lab | View Spectrum |
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