Thiamine hydrochlorideProduct ingredient for Thiamine

Name
Thiamine hydrochloride
Drug Entry
Thiamine

Thiamine or thiamin, also known as vitamin B1, is a colorless compound with the chemical formula C12H17N4OS. It is soluble in water and insoluble in alcohol. Thiamine decomposes if heated. Thiamine was first discovered by Umetaro Suzuki in Japan when researching how rice bran cured patients of Beriberi. Thiamine plays a key role in intracellular glucose metabolism and it is thought that thiamine inhibits the effect of glucose and insulin on arterial smooth muscle cell proliferation. Thiamine plays an important role in helping the body convert carbohydrates and fat into energy. It is essential for normal growth and development and helps to maintain proper functioning of the heart and the nervous and digestive systems. Thiamine cannot be stored in the body; however, once absorbed, the vitamin is concentrated in muscle tissue.

Accession Number
DBSALT000205
Structure
Thumb
Synonyms
Aneurine hydrochloride / Thiamin dichloride / Thiamin hydrochloride / Thiamine chloride hydrochloride / Thiamine HCl / Thiamine monohydrochloride
UNII
M572600E5P
CAS Number
67-03-8
Weight
Average: 337.269
Monoisotopic: 336.057837322
Chemical Formula
C12H18Cl2N4OS
InChI Key
DPJRMOMPQZCRJU-UHFFFAOYSA-M
InChI
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
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride
SMILES
Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1
External Links
PubChem Compound
6202
ChemSpider
5967
ChEBI
49105
ChEMBL
CHEMBL1200941
Wikipedia
Thiamine
Predicted Properties
PropertyValueSource
logP-3.1ChemAxon
pKa (Strongest Acidic)15.5ChemAxon
pKa (Strongest Basic)5.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.91 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.4 m3·mol-1ChemAxon
Polarizability28.15 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon