Thiamine chlorideProduct ingredient for Thiamine

Name
Thiamine chloride
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
DBSALT002650
Structure
Thumb
Synonyms
3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride / Thiamine monochloride / thiamine(1+) chloride
UNII
X66NSO3N35
CAS Number
59-43-8
Weight
Average: 300.808
Monoisotopic: 300.081159583
Chemical Formula
C12H17ClN4OS
InChI Key
MYVIATVLJGTBFV-UHFFFAOYSA-M
InChI
InChI=1S/C12H17N4OS.ClH/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);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 chloride
SMILES
[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1
External Links
ChemSpider
5819
ChEBI
33283
ChEMBL
CHEMBL1588
Predicted Properties
PropertyValueSource
Water Solubility0.0187 mg/mLALOGPS
logP-1.8ALOGPS
logP-3.1ChemAxon
logS-4.2ALOGPS
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
Polarizability28.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon