Einecs 261-013-7

Base Information

• Chemical Name: Einecs 261-013-7
• CAS No.: 57912-35-3
• Molecular Formula: C19H19NO6S
• Molecular Weight: 389.429
• NSC Number: 88487
• Mol file: 57912-35-3.mol

Synonyms:NSC88487;NCIOpen2_009845;SCHEMBL8494629;EINECS 261-013-7;NSC 88487;NSC-88487;AKOS004907363;FT-0696166

Chemical Property of Einecs 261-013-7

Chemical Property:

• Melting Point: 97-98℃ (carbon tetrachloride )
• Refractive Index: 1.606
• PKA: 3.31±0.10(Predicted)
• PSA: 127.23000
• Density: 1.341 g/cm³
• LogP: 3.82690
• Storage Temp.: −20°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 389.09330850
• Heavy Atom Count: 27
• Complexity: 489

Purity/Quality:

99% ^*data from raw suppliers

Z-Cys(Z)-OH 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)NC(CSC(=O)OCC2=CC=CC=C2)C(=O)O

Technology Process of Einecs 261-013-7

There total 2 articles about Einecs 261-013-7 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: 80.0%

DL-cysteine hydrochloride (10318-18-0) + benzyl chloroformate (501-53-1,94274-21-2) → N,S-dicarbobenzoxy-L-cysteine (57912-35-3)

Guidance literature:

In sodium hydroxide;

Reference yield:

l-cysteine hydrochloride (52-89-1) → N,S-dicarbobenzoxy-L-cysteine (57912-35-3)

Guidance literature:

With sodium hydroxide; anschliessendes Behandeln mit Chlorokohlensaeure-benzylester;

DOI:10.1021/ja01598a079

Reference yield: 98.0%

N,S-dicarbobenzoxy-L-cysteine (57912-35-3) + Methyl (2R)-2-amino-3-chloropropionate hydrochloride (17136-54-8) → Z-L-Cys(Z)-L-βClAla-OMe (126749-75-5)

Guidance literature:

With triethylamine; isobutyl chloroformate; In tetrahydrofuran; N,N-dimethyl-formamide; at -15 ℃; for 3h;

DOI:10.1016/S0040-4020(01)89507-7

upstream raw materials:

l-cysteine hydrochloride

DL-cysteine hydrochloride

benzyl chloroformate

Downstream raw materials:

S-benzyloxycarbonyl-L-cysteine N-carboxyanhydride

N-(N,S-Bis-benzyloxycarbonyl-L-cysteinyl)-L-leucin-methylester

N-(N,S-Bis-benzyloxycarbonyl-L-cysteinyl)-L-tyrosin-methylester

Thiocarbonic acid O-benzyl ester S-{(R)-2-benzyloxycarbonylamino-2-[N',N'-bis-(2-chloro-ethyl)-hydrazinocarbonyl]-ethyl} ester

Refernces