4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)-

Base Information

• Chemical Name: 4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)-
• CAS No.: 13590-42-6
• Molecular Formula: C12H11NO5
• Molecular Weight: 249.223
• Hs Code.: 2934999090
• European Community (EC) Number: 237-026-9
• Nikkaji Number: J241.202K
• Mol file: 13590-42-6.mol

Synonyms:N-CAABE;N-carboxy-aspartic anhydride benzyl ester;N-carboxy-L-aspartic anhydride benzyl ester

Chemical Property of 4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)-

Chemical Property:

• Melting Point: 120-122 °C
• Refractive Index: 1.546
• PKA: 8.54±0.40(Predicted)
• PSA: 81.70000
• Density: 1.332 g/cm³
• LogP: 1.08370
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Solubility.: Acetone (Slightly), Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Sl
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 249.06372245
• Heavy Atom Count: 18
• Complexity: 348

Purity/Quality:

97% ^*data from raw suppliers

β-BenzylL-AsparticAcidN-carboxyanhydride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)CC2C(=O)OC(=O)N2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C[C@H]2C(=O)OC(=O)N2
• Uses: β-Benzyl L-Aspartic Acid N-carboxyanhydride is used in the synthesis of PEG-poly(aspartate) block copolymer micelles in cancer cells.

Technology Process of 4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)-

There total 21 articles about 4-Oxazolidineacetic acid, 2,5-dioxo-, phenylmethyl ester, (S)- 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: 100.0%

oxalyl dichloride (79-37-8) + C22H35NO6Si (130529-78-1) → N-carboxy-L-aspartic anhydride benzyl ester (13590-42-6,46911-83-5)

Guidance literature:

With N,N-dimethyl-formamide; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/jo00212a042

Reference yield: 97.2%

(S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid (2177-63-1,25248-99-1) + trichloromethyl chloroformate (503-38-8) → N-carboxy-L-aspartic anhydride benzyl ester (13590-42-6,46911-83-5)

Guidance literature:

In tetrahydrofuran; at 55 ℃; for 0.25h; Temperature;

DOI:10.1080/00397911.2016.1249289

Reference yield: 90.5%

phosgene (75-44-5) + (S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid (2177-63-1,25248-99-1) → N-carboxy-L-aspartic anhydride benzyl ester (13590-42-6,46911-83-5)

Guidance literature:

In tetrahydrofuran; toluene; at 20 - 40 ℃; for 20h; Inert atmosphere;

DOI:10.1002/chem.201803540

upstream raw materials:

Z-Asp(OBzl)-OH

phosgene

(S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid

oxalyl dichloride

Downstream raw materials:

[(S)-3-(2-nitro-phenylsulfanyl)-2,5-dioxo-oxazolidin-4-yl]-acetic acid benzyl ester

NpS-L-Asp(OBzl)-L-Leu-OBzl

poly-4-L-benzylaspartate

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