2-(1-Hydroxyethyl)thiamine pyrophosphate

Base Information

• Chemical Name: 2-(1-Hydroxyethyl)thiamine pyrophosphate
• CAS No.: 20319-27-1
• Molecular Formula: C14H23ClN4O8P2S
• Molecular Weight: 0
• Mol file: 20319-27-1.mol

Synonyms:(alpha-hydroxyethyl)thiamin diphosphate;2-(1-hydroxyethyl)thiamine pyrophosphate;2-(hydroxyethyl)-ThDP;hydroxyethylthiamin pyrophosphate;OHET-TPP

Chemical Property of 2-(1-Hydroxyethyl)thiamine pyrophosphate

Chemical Property:

• PSA: 229.62000
• LogP: 2.02860
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 504.0400366
• Heavy Atom Count: 30
• Complexity: 614

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOCCOP(=O)(O)OP(=O)(O)O.[Cl-]

Technology Process of 2-(1-Hydroxyethyl)thiamine pyrophosphate

There total 2 articles about 2-(1-Hydroxyethyl)thiamine pyrophosphate 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:

C19H31N4O10P2S(1+)*Cl(1-) (76849-52-0) → 2-α-hydroxyethyl-thiamine pyrophosphate (20319-27-1)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid / 0.25 h / Ambient temperature

2: decarboxylation

With trifluoroacetic acid;

DOI:10.1021/ja00395a038

Reference yield:

α-lactylthiamin diphosphate (29560-79-0) → 2-α-hydroxyethyl-thiamine pyrophosphate (20319-27-1)

Guidance literature:

decarboxylation;

DOI:10.1021/ja00395a038

upstream raw materials:

α-lactylthiamin diphosphate

C₁₉H₃₁N₄O₁₀P₂S⁽¹⁺⁾*Cl^(1-)

Refernces