Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 05:04:24 UTC |
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Update Date | 2016-11-09 01:15:45 UTC |
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Accession Number | CHEM018220 |
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Identification |
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Common Name | Primaquine diphosphate |
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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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Primaquine | Kegg | N4-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphate) | Generator | 4-N-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine;phosphate | Generator | Diphosphate, primaquine | MeSH | Primacin | MeSH | Primaquine phosphate | MeSH | Boucher and muir brand OF primaquine phosphate | MeSH | Phosphate, primaquine | MeSH | Primaquine diphosphate | MeSH | Primaquine diphosphoric acid | Generator | N4-(6-Methoxyquinolin-8-yl)pentane-1,4-diamine | | bis(phosphate) | |
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Chemical Formula | C15H27N3O9P2 |
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Average Molecular Mass | 455.341 g/mol |
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Monoisotopic Mass | 455.122 g/mol |
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CAS Registry Number | 63-45-6 |
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IUPAC Name | N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; bis(phosphoric acid) |
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Traditional Name | bis(phosphoric acid); primaquine |
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SMILES | OP(O)(O)=O.OP(O)(O)=O.COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 |
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InChI Identifier | InChI=1S/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4) |
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InChI Key | GJOHLWZHWQUKAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to 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 | Aminoquinolines and derivatives |
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Alternative Parents | |
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Substituents | - Aminoquinoline
- Methoxyaniline
- Anisole
- Alkyl aryl ether
- Secondary aliphatic/aromatic amine
- Organic phosphoric acid derivative
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Ether
- Azacycle
- Secondary amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-a2cbe7d4e73f01f5d1f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000900000-a2cbe7d4e73f01f5d1f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0000900000-a2cbe7d4e73f01f5d1f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-c6d9ec9703b3700e1732 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-c6d9ec9703b3700e1732 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0000900000-c6d9ec9703b3700e1732 | 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 | DBSALT001188 |
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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 | 6135 |
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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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