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
Structure for Thiamine chloride (DBSALT002650)
- 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
Property Value Source Water Solubility 0.0187 mg/mL ALOGPS logP -1.8 ALOGPS logP -3.1 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 15.5 Chemaxon pKa (Strongest Basic) 5.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.4 m3·mol-1 Chemaxon Polarizability 28.17 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon