Pyrithiamine

Base Information

• Chemical Name: Pyrithiamine
• CAS No.: 534-64-5
• Molecular Formula: C14H19 N4 O . Br H . Br
• Molecular Weight: 420.147
• European Community (EC) Number: 208-604-8
• NSC Number: 400971,76271
• UNII: 5JB3029BJ7
• DSSTox Substance ID: DTXSID80968058
• Wikidata: Q27262418
• Mol file: 534-64-5.mol

Synonyms:1, Heterovitamin B;B 1, Heterovitamin;Heterovitamin B 1;Neopyrithiamine;Pyrithiamine

Chemical Property of Pyrithiamine

Chemical Property:

• Melting Point: 247 °C
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 75.91000
• Density: g/cm³
• LogP: -0.91050
• Storage Temp.: 2-8°C
• Solubility.: Methanol (Slightly, Heated), Water (Slightly)
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 419.99834
• Heavy Atom Count: 21
• Complexity: 276

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pyrithiamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]
• Uses: Thiamine (T344185) antagonist. Thiamine (T344185) analog.

Technology Process of Pyrithiamine

There total 1 articles about Pyrithiamine 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:

2-(2-methylpyridin-3-yl)ethanol (1977-05-5) + 4-Amino-2-methyl-5-bromomethylpyrimidine dihydrobromide (2908-71-6,5423-98-3,31933-50-3) → pyrithiamine hydrobromide (534-64-5)

Guidance literature:

DOI:10.1021/ja01174a086

upstream raw materials:

2-(2-methylpyridin-3-yl)ethanol

4-Amino-2-methyl-5-bromomethylpyrimidine dihydrobromide