Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:36:31 UTC |
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Update Date | 2016-11-09 01:17:51 UTC |
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Accession Number | CHEM024283 |
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Identification |
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Common Name | Quinine hydrochloride |
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Class | Small Molecule |
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Description | Not Available |
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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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Surquina | MeSH | Aventis brand OF quinine bisulfate | MeSH | Innotech brand OF quinine hydrochloride | MeSH | Prosana brand OF quinine bisulfate | MeSH | Quinine | MeSH | Foy brand OF quinine sulfate | MeSH | Lafran brand OF quinine hydrochloride | MeSH | Plough brand OF quinine sulfate | MeSH | Quinine sulfate | MeSH | Quinine sulphate | MeSH | Alphapharm brand OF quinine sulfate | MeSH | Myoquin | MeSH | Odan brand OF quinine sulfate | MeSH | Quindan | MeSH | Quinine hydrochloride | MeSH | Strema | MeSH | Bisulfate, quinine | MeSH | Hoechst brand OF quinine sulfate | MeSH | Hydrochloride, quinine | MeSH | Quinamm | MeSH | Quinbisan | MeSH | Quinbisul | MeSH | Quinimax | MeSH | Sulfate, quinine | MeSH | Biquinate | MeSH | Fawns and mcallan brand OF quinine sulfate | MeSH | Legatrim | MeSH | Quinine bisulfate | MeSH | Quinine lafran | MeSH | Fawns and mcallan brand OF quinine bisulfate | MeSH | Quinine-odan | MeSH | Quinoctal | MeSH | Quinson | MeSH | Quinsul | MeSH | Sulphate, quinine | MeSH |
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Chemical Formula | C20H25ClN2O2 |
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Average Molecular Mass | 360.880 g/mol |
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Monoisotopic Mass | 360.160 g/mol |
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CAS Registry Number | 130-89-2 |
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IUPAC Name | (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride |
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Traditional Name | quinine hydrochloride |
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SMILES | Cl.[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C |
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InChI Identifier | InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1 |
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InChI Key | LBSFSRMTJJPTCW-DSXUQNDKSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cinchona alkaloids. These are alkaloids structurally characterized by the presence of the cinchonan skeleton, which consists of a quinoline linked to an azabicyclo[2.2.2]octane moiety. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Cinchona alkaloids |
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Sub Class | Not Available |
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Direct Parent | Cinchona alkaloids |
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Alternative Parents | |
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Substituents | - Cinchonan-skeleton
- 4-quinolinemethanol
- Quinoline
- Anisole
- Quinuclidine
- Alkyl aryl ether
- Aralkylamine
- Piperidine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- 1,2-aminoalcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Ether
- Azacycle
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Hydrochloride
- Organic oxygen compound
- Aromatic alcohol
- 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 | splash10-03di-0009000000-fe94120cb338f72469fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-fe94120cb338f72469fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-fe94120cb338f72469fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-61b8f67e5992e289114f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-61b8f67e5992e289114f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0009000000-61b8f67e5992e289114f | 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 | HMDB0302140 |
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FooDB ID | FDB002085 |
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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 | 82671 |
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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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