THIAMINE HYDROCHLORIDE (CHEM007656)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:40 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007656
Identification
Common NameTHIAMINE HYDROCHLORIDE
ClassSmall Molecule
DescriptionA hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Thiamin dichlorideChEBI
Thiamin hydrochlorideChEBI
Thiamine chloride hydrochlorideChEBI
Thiamine dichlorideChEBI
Thiamine HCLChEBI
Thiamine(2+) dichlorideChEBI
Thiaminium chloride hydrochlorideChEBI
Vitamin b1 hydrochlorideChEBI
Thiamine hydrochlorideChEBI
AneurinMeSH
Mononitrate, thiamineMeSH
Vitamin b1MeSH
ThiaminMeSH
ThiamineMeSH
Thiamine mononitrateMeSH
Vitamin b 1MeSH
Chemical FormulaC12H18Cl2N4OS
Average Molecular Mass337.269 g/mol
Monoisotopic Mass336.058 g/mol
CAS Registry Number67-03-8
IUPAC Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride
Traditional Namethiamine hydrochloride chloride
SMILESCl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1
InChI IdentifierInChI=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
InChI KeyDPJRMOMPQZCRJU-UHFFFAOYSA-M
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentThiamines
Alternative Parents
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
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP-1.9ALOGPS
logP-3.1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.5ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.4 m³·mol⁻¹ChemAxon
Polarizability28.15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-cccf75234cef13dcd84dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0009000000-cccf75234cef13dcd84dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0009000000-cccf75234cef13dcd84dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-4a2d0402c0cc9f8aafbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-4a2d0402c0cc9f8aafbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0009000000-4a2d0402c0cc9f8aafbfSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000205
HMDB IDHMDB0303167
FooDB IDFDB008416
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5967
ChEBI ID49105
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11548854
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12224421
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21212548
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22305197
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24399744
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25977858
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26616989
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27163892
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28763984
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28784494
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=30131156
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=31270735
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=31664290
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=32009117
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=32562525
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=32824791
17.
18.