CID 2756572

Base Information

• Chemical Name: CID 2756572
• CAS No.: 4079-64-5
• Molecular Formula: C25H27NO7S
• Molecular Weight: 485.558
• Hs Code.: 2923900090
• Mol file: 4079-64-5.mol

Synonyms:

Chemical Property of CID 2756572

Chemical Property:

• Vapor Pressure: 1.78E-08mmHg at 25°C
• Melting Point: 155-158℃
• Boiling Point: 455.3 °C at 760 mmHg
• Flash Point: 180.5 °C
• PSA: 141.37000
• LogP: 5.21340
• Storage Temp.: Store at RT.
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 485.15082337
• Heavy Atom Count: 34
• Complexity: 566

Purity/Quality:

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

D-Aspartic acid dibenzyl ester 4-toluenesulfonate salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)COC(=O)CC(C(=O)OCC2=CC=CC=C2)[NH3+]
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)COC(=O)C[C@H](C(=O)OCC2=CC=CC=C2)[NH3+]

Technology Process of CID 2756572

There total 2 articles about CID 2756572 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: 94.0%

(2R)-aspartic acid (1783-96-6,25608-40-6,27881-03-4,32505-46-7,52526-39-3) + toluene-4-sulfonic acid (104-15-4) + benzyl alcohol (100-51-6,185532-71-2) → (R)-dibenzyl 2-aminosuccinate p-toluenesulfonic acid salt (4079-64-5)

Guidance literature:

In benzene; for 7h; Reflux;

DOI:10.1016/j.ejmech.2008.01.032

Reference yield:

L-Aspartic acid (56-84-8,25608-40-6,27881-03-4,32505-46-7,52526-39-3) + toluene-4-sulfonic acid (104-15-4) + benzyl alcohol (100-51-6,185532-71-2) → dibenzyl L-aspartate toluene-4-sulphonate (2886-33-1) + (R)-dibenzyl 2-aminosuccinate p-toluenesulfonic acid salt (4079-64-5)

Guidance literature:

In benzene; Solvent; Reflux;

DOI:10.1021/acs.oprd.5b00134

Reference yield: 88.0%

6-(bis(2-methoxyethyl)amino)-3-chloro-5-cyanopyrazine-2-carboxylic acid (960510-41-2) + (R)-dibenzyl 2-aminosuccinate p-toluenesulfonic acid salt (4079-64-5) → (R)-dibenzyl 2-(6-(bis(2-methoxyethyl)amino)-3-chloro-5-cyanopyrazine-2-carboxamido)succinate (960510-42-3)

Guidance literature:

6-(bis(2-methoxyethyl)amino)-3-chloro-5-cyanopyrazine-2-carboxylic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

(R)-dibenzyl 2-aminosuccinate p-toluenesulfonic acid salt; With triethylamine; In N,N-dimethyl-formamide; for 16h;

upstream raw materials:

(2R)-aspartic acid

toluene-4-sulfonic acid

benzyl alcohol

L-Aspartic acid

Downstream raw materials:

dibenzyl N-acetyl-L-tyrosyl-L-aspartate

3,6-diamino-N²,N⁵-bis(benzyl D-O-benzylaspartato)pyrazine-2,5-dicarboxamide

(R)-dibenzyl 2-(6-(bis(2-methoxyethyl)amino)-3-chloro-5-cyanopyrazine-2-carboxamido)succinate

(2R)-benzyl N-(tert-butyldimethylsilyl)-4-oxoazetidine-2-carboxylate

Refernces

• 1、 Deng, Guanghui,Liu, Zhiguo,Ye, Fei,Luo, Xiaomin,Zhu, Weiliang,Shen, Xu,Liu, Hong,Jiang, Hualiang. "Tryptophan-containing dipeptide derivatives as potent PPARγ antagonists: Design, synthesis, biological evaluation, and molecular modeling". experimental part. p. 2699 - 2716. Retrieved 2009/04/11.