CID 6931596

Base Information

• Chemical Name: CID 6931596
• CAS No.: 2177-63-1
• Molecular Formula: C11H13NO4
• Molecular Weight: 223.229
• Hs Code.: 29242990
• Mol file: 2177-63-1.mol

Synonyms:

Chemical Property of CID 6931596

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 8.17E-07mmHg at 25°C
• Melting Point: ~225 °C (dec.)
• Refractive Index: 27 ° (C=1, 1mol/L HCl)
• Boiling Point: 413.1 °C at 760 mmHg
• PKA: 2.16±0.23(Predicted)
• Flash Point: 203.6 °C
• PSA: 89.62000
• Density: 1.283 g/cm³
• LogP: 1.23210
• Storage Temp.: −20°C
• Water Solubility.: Insoluble in water.
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

H-Asp(OBzl)-OH ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)CC(C(=O)[O-])[NH3+]
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)[O-])[NH3+]
• Uses: L-Aspartic acid β-benzyl ester is used in the synthesis of peptides with a 1,4-diazepine-2,5-dione ring structure and in development of block copolymers.

Technology Process of CID 6931596

There total 17 articles about CID 6931596 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%

Z(OMe)-Asp-(OBzl)-OH (4427-49-0) → (S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid (2177-63-1,25248-99-1)

Guidance literature:

With methanesulfonic acid; 3-methyl-phenol; In dichloromethane; at 25 ℃; for 0.5h;

DOI:10.1248/cpb.41.954

Reference yield: 97.0%

dibenzyl L-aspartate (2791-79-9) → (S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid (2177-63-1,25248-99-1)

Guidance literature:

With subtilisin-CLEC; at 25 ℃; for 2h; pH 7.5, phosphate buffer;

DOI:10.1021/jo9618334

Reference yield: 90.0%

L-Aspartic acid (56-84-8,25608-40-6,27881-03-4,32505-46-7,52526-39-3) + benzyl alcohol (100-51-6,185532-71-2) → (S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid (2177-63-1,25248-99-1)

Guidance literature:

With methanesulfonic acid; at 60 ℃;

DOI:10.1021/acs.jnatprod.6b01165

upstream raw materials:

Z-Asp(OBzl)-OH

L-Aspartic acid

benzyl alcohol

dibenzyl L-aspartate

Downstream raw materials:

N-carboxy-L-aspartic anhydride benzyl ester

4-benzyl hydrogen N-formyl-L-aspartate

4-benzyl Boc-D-aspartate

4-benzyl 1-t-butyl L-aspartate

Refernces

• 1、 Ariyoshi,Shiba,Kaneko. "Synthetic studies of bacitracin. I. Synthesis of a protected intermediate heptapeptide (5-11).". . p. 1709 - 1715. Retrieved 1967.
• 2、 -. "Tumor intelligent targeting and environmental double responsiveness siRNA delivery system and its preparation method and application". Paragraph 0039; 0040; 0041; 0042. . Retrieved 2019/02/19.
• 3、 -. "Preparation method of drug-loaded nano-micelle capable of releasing anti-cancer drug in tumor matrix as well as product and application of drug-loaded nano-micelle". Paragraph 0055-0057. . Retrieved 2019/12/25.