| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-06-29 22:18:37 UTC |
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| Update Date | 2020-06-04 20:45:18 UTC |
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| BMDB ID | BMDB0062204 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Thiamine hydrochloride |
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| Description | Thiamine hydrochloride, also known as thiamine HCL or vitamin B1, belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. Thiamine hydrochloride is a drug. Thiamine hydrochloride exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Thiamin dichloride | ChEBI | | Thiamin hydrochloride | ChEBI | | Thiamine chloride hydrochloride | ChEBI | | Thiamine dichloride | ChEBI | | Thiamine HCL | ChEBI | | Thiamine(2+) dichloride | ChEBI | | Thiaminium chloride hydrochloride | ChEBI | | Vitamin b1 hydrochloride | ChEBI | | Thiamine hydrochloride | ChEBI | | Aneurin | MeSH | | Mononitrate, thiamine | MeSH | | Vitamin b1 | MeSH | | Thiamin | MeSH | | Thiamine | MeSH | | Thiamine mononitrate | MeSH | | Vitamin b 1 | MeSH |
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| Chemical Formula | C12H18Cl2N4OS |
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| Average Molecular Weight | 337.269 |
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| Monoisotopic Molecular Weight | 336.057837322 |
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| IUPAC Name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride |
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| Traditional Name | thiamine hydrochloride chloride |
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| CAS Registry Number | 67-03-8 |
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| SMILES | Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N |
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| InChI Identifier | InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 |
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| InChI Key | DPJRMOMPQZCRJU-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Thiamines |
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| Alternative Parents | |
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| Substituents | - Thiamine
- 4,5-disubstituted 1,3-thiazole
- Aminopyrimidine
- Imidolactam
- Azole
- Thiazole
- Heteroaromatic compound
- Azacycle
- Hydrochloride
- Hydrocarbon derivative
- Organic salt
- Alcohol
- Organopnictogen compound
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic chloride salt
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-cccf75234cef13dcd84d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-cccf75234cef13dcd84d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0009000000-cccf75234cef13dcd84d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-4a2d0402c0cc9f8aafbf | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-4a2d0402c0cc9f8aafbf | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0009000000-4a2d0402c0cc9f8aafbf | View in MoNA |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, 50.18 MHz, D2O, experimental) | Not Available | View in JSpectraViewer |
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