Thiamine hydrochloride

Category	Endogenous Metabolite
CAS	67-03-8
Description	Thiamine or vitamin B1 is a water-soluble vitamin of the B complex, its phosphate derivatives are involved in many cellular processes.

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Synonyms	3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride hydrochloride
IUPAC Name	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
Molecular Weight	337.27
Molecular Formula	C12H18Cl2N4OS
Canonical SMILES	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
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
InChIKey	DPJRMOMPQZCRJU-UHFFFAOYSA-M
Melting Point	246-254°C
Flash Point	100°C
Purity	>95% by HPLC
Density	1.401 g/cm3
Solubility	Soluble in Water
Appearance	White Powder
Application	Ingredient of health care products.
Storage	Store at -20°C
Assay	99.9%min
Complexity	269
Exact Mass	336.0578378
In Vitro	Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs.
PSA	104.15000
Target	Endogenous Metabolite; Apoptosis; HBV