N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine

Base Information

• Chemical Name: N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine
• CAS No.: 104713-70-4
• Molecular Formula: C₇H₉Cl₂NO₃S
• Molecular Weight: 258.125
• UNII: V2JL8YYY25
• Wikidata: Q76386588
• Metabolomics Workbench ID: 74855
• ChEMBL ID: CHEMBL2075003
• Mol file: 104713-70-4.mol

Synonyms:DCVAC;N-acetyl(1,2-dichloroviny)cysteine;N-acetyl-DCVC;N-acetyl-S-(1,2-dichlorovinyl)-L-cysteine;S-1,2-dichlorovinyl-N-acetylcysteine

Chemical Property of N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine

Chemical Property:

• Vapor Pressure: 1.78E-10mmHg at 25°C
• Boiling Point: 478.6°Cat760mmHg
• Flash Point: 243.2°C
• PSA: 91.70000
• Density: 1.473g/cm³
• LogP: 1.97630
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 256.9680197
• Heavy Atom Count: 14
• Complexity: 257

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)NC(CSC(=CCl)Cl)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)O
• Recent EU Clinical Trials: Phase I/II clinical trial:Immunotherapy of hormone-refractory prostate cancer patients with dendritic cell-based vaccine (Fáze I/II klinické studie imunoterapie hormonálně refrakterního karcinomu prostaty pomocí vakcinace dendritickymi buňkami)

Technology Process of N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine

There total 2 articles about N-Acetyl-S-(1,2-dichlorovinyl)-L-cysteine 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: 54.0%

N-acetylcystein (616-91-1,7696-05-1) + Trichloroethylene (79-01-6) → N-acetyl-S-(1,2-dichlorovinyl)-L-cysteine (104713-70-4)

Guidance literature:

With sodium; In methanol; at 20 ℃; for 2h;

DOI:10.1021/tx00049a002

Reference yield: 19.3%

N-acetylcystein (616-91-1,7696-05-1) + Trichloroethylene (79-01-6) → N-acetyl-S-(1,2-dichlorovinyl)-L-cysteine (2148-31-4,104713-70-4) + N-acetyl-S-(2,2-dichlorovinyl)-L-cysteine (126543-43-9)

Guidance literature:

With DBN; In dimethyl sulfoxide; at 20 ℃; for 3h;

DOI:10.1021/tx950075u

upstream raw materials:

N-acetylcystein

Trichloroethylene