Oxythiamine chloride hydrochloride

Base Information

• Chemical Name: Oxythiamine chloride hydrochloride
• CAS No.: 614-05-1
• Molecular Formula: C12H16 N3 O2 S . Cl H . Cl
• Molecular Weight: 338.25
• Hs Code.: 2934100090
• UNII: HM0RL1Q94J
• Wikidata: Q27147702
• ChEMBL ID: CHEMBL3183880
• Mol file: 614-05-1.mol

Synonyms:Hydroxythiamine;Oxythiamine

Chemical Property of Oxythiamine chloride hydrochloride

Chemical Property:

• PSA: 107.56000
• LogP: -0.77060
• Storage Temp.: −20°C
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly)
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 337.0418534
• Heavy Atom Count: 20
• Complexity: 395

Purity/Quality:

97% ^*data from raw suppliers

OxythiamineHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.Cl.[Cl-]
• Uses: thiamine antagonist Oxythiamine chloride hydrochloride is suitable for use:as a reference standard for calibration curve generation in liquid chromatography-tandem mass spectrometry (LC-MS/MS) for oxythiamine pyrophosphate (OTPP) quantification in red blood cells as a thiamine transport inhibitor in human mammary epithelial cells (HMEC) and breast cancer cell lines in the synthesis of oxythiamineH picrolonate salt

Technology Process of Oxythiamine chloride hydrochloride

There total 9 articles about Oxythiamine chloride hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Aneurin (70-16-6) → oxythiamine chloride hydrochloride (614-05-1)

Guidance literature:

With hydrogenchloride;

DOI:10.1042/bj0480383

Reference yield:

5-[5-(2-hydroxy-ethyl)-4-methyl-2-thioxo-thiazol-3-ylmethyl]-2-methyl-3H-pyrimidin-4-one (19030-80-9) → oxythiamine chloride hydrochloride (614-05-1)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide;

DOI:10.1093/geronb/55.3.P187

Reference yield:

5-aminomethyl-2-methyl-3H-pyrimidin-4-one (1749-72-0) → oxythiamine chloride hydrochloride (614-05-1)

Guidance literature:

Multi-step reaction with 3 steps

1: NaNO₂; HCl; water

2: HBr; acetic acid

3: 110 °C

With hydrogenchloride; water; hydrogen bromide; acetic acid; sodium nitrite;

DOI:10.1093/gerona/55.10.B504

upstream raw materials:

5-hydroxyethyl-4-methylthiazole

5-bromomethyl-2-methyl-3H-pyrimidin-4-one

N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

5-acetoxy-3-bromo-pentan-2-one

Downstream raw materials:

1-benzoyloxy-2-[2-(hydroxy-phenyl-methyl)-4-methyl-thiazol-5-yl]-ethane

2-[2-({2-[2-(hydroxy-phenyl-methyl)-4-methyl-thiazol-5-yl]-ethoxy}-phenyl-methyl)-4-methyl-thiazol-5-yl]-ethanol

2-[2-(hydroxy-phenyl-methyl)-4-methyl-thiazol-5-yl]-ethanol