Algoneurina

Base Information

• Chemical Name: Algoneurina
• CAS No.: 100502-51-0
• Deprecated CAS: 1089761-47-6,1089761-51-2
• Molecular Formula: C₂₄H₃₄N₈O₄S₂
• Molecular Weight: 562.717
• European Community (EC) Number: 200-644-4
• UNII: UJV8K21YKL
• Wikidata: Q76150178
• ChEMBL ID: CHEMBL416503
• Mol file: 100502-51-0.mol

Synonyms:N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)-methyl)formamide);thiamine disulfide;thiamine disulphide

Chemical Property of Algoneurina

Chemical Property:

• XLogP3: -0.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 562.21444394
• Heavy Atom Count: 38
• Complexity: 767

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCO)/CCO)/C)C=O
• Recent ClinicalTrials: Safety and Efficacy Study of SUN-131 Transdermal System (TDS) as Compared to Placebo TDS in Patients With a Chalazion

Technology Process of Algoneurina

There total 4 articles about Algoneurina 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:

N-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-N-{(E)-2-[(E)-2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-hydroxy-ethyl)-propenyldisulfanyl]-4-hydroxy-1-methyl-but-1-enyl}-formamide; compound with pentadecanoic acid (100502-53-2,111536-84-6,116915-54-9,136493-99-7) → palmitic acid (1002-84-2) + Thiamine disulfide (67-16-3,100502-51-0)

Guidance literature:

In water; at 7 - 27 ℃; Rate constant; Kinetics; Thermodynamic data; pH 1.2; E(excit.), ΔG(excit.), ΔH(excit.), ΔS(excit.);

DOI:10.1248/cpb.38.1819

Reference yield:

N-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-N-{(E)-2-[(E)-2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-hydroxy-ethyl)-propenyldisulfanyl]-4-hydroxy-1-methyl-but-1-enyl}-formamide; compound with heptadecanoic acid (100502-55-4,111536-82-4,116930-46-2,136494-01-4) → heptadecanoic acid (506-12-7) + Thiamine disulfide (67-16-3,100502-51-0)

Guidance literature:

In water; at 7 - 27 ℃; Rate constant; Kinetics; Thermodynamic data; pH 1.2; E(excit.), ΔG(excit.), ΔH(excit.), ΔS(excit.);

DOI:10.1248/cpb.38.1819

Reference yield:

→ Thiamine disulfide (67-16-3,100502-51-0)

Guidance literature:

Thiamin*HCl, Na2S4O6;

upstream raw materials:

benzenesulfonyl chloride

N-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-N-{(E)-2-[(E)-2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-hydroxy-ethyl)-propenyldisulfanyl]-4-hydroxy-1-methyl-but-1-enyl}-formamide; compound with pentadecanoic acid

N-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-N-{(E)-2-[(E)-2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-hydroxy-ethyl)-propenyldisulfanyl]-4-hydroxy-1-methyl-but-1-enyl}-formamide; compound with heptadecanoic acid

Downstream raw materials:

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

bis-{2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-benzenesulfonyloxy-ethyl)-trans-propenyl}-disulfide

bis-{2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-phenylmethanesulfonyloxy-ethyl)-trans-propenyl}-disulfide

thiamine thiazolone