N-Acetyl-S-benzyl-L-cysteine

Base Information

• Chemical Name: N-Acetyl-S-benzyl-L-cysteine
• CAS No.: 19542-77-9
• Molecular Formula: C12H15 N O3 S
• Molecular Weight: 253.322
• Hs Code.: 2930909090
• UNII: X3H719RFPT
• DSSTox Substance ID: DTXSID90894753
• Nikkaji Number: J103.566E
• Wikipedia: Benzylmercapturic_acid
• Wikidata: Q4890819
• Metabolomics Workbench ID: 87176
• Mol file: 19542-77-9.mol

Synonyms:benzylmercapturic acid;N-acetyl-S-benzyl-L-cysteine;S-benzyl-N-acetyl-L-cysteine;S-benzylmercapturic acid;SBNAC

Chemical Property of N-Acetyl-S-benzyl-L-cysteine

Chemical Property:

• Appearance/Colour: White to yellow crystalline powder.
• Vapor Pressure: 4.55E-11mmHg at 25°C
• Melting Point: 162 - 163ºC
• Refractive Index: 1.6280 (estimate)
• Boiling Point: 506.2 °C at 760 mmHg
• PKA: 3.37±0.10(Predicted)
• Flash Point: 259.9 °C
• PSA: 91.70000
• Density: 1.246 g/cm³
• LogP: 1.90000
• Storage Temp.: 0-6°C
• Solubility.: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 253.07726451
• Heavy Atom Count: 17
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

(R)-2-Acetamido-3-(benzylthio)propanoic acid 95% ee ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)NC(CSCC1=CC=CC=C1)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O
• Uses: A metabolite of Toluene

Technology Process of N-Acetyl-S-benzyl-L-cysteine

There total 15 articles about N-Acetyl-S-benzyl-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: 70.0%

N-acetylcystein (616-91-1,7696-05-1) + benzyl bromide (100-39-0) → N-acetyl-S-benzyl-L-cysteine (19542-77-9)

Guidance literature:

With zinc; In acetonitrile; for 2h; Ambient temperature;

DOI:10.1016/S0040-4039(97)00268-2

Reference yield:

(D)-2-Amino-3-(benzylthio)propanoic acid (3054-01-1,5680-65-9,16597-46-9,23032-53-3,25988-62-9) → Hippuric Acid (495-69-2,140480-84-8,21251-67-2,91787-63-2,66407-11-2) + N-acetyl-S-benzyl-D,L-cysteine (19538-71-7) + N-acetyl-S-benzyl-L-cysteine (19542-77-9)

Guidance literature:

im menschlichen Organismus und im Organismus von Ratten;

Reference yield:

2-amino-3-(benzylthio)propionic acid (5680-65-9,25988-62-9) → N-acetyl-S-benzyl-D,L-cysteine (19538-71-7) + N-acetyl-S-benzyl-L-cysteine (19542-77-9) + (D)-2-Amino-3-(benzylthio)propanoic acid (3054-01-1,5680-65-9,16597-46-9,23032-53-3,25988-62-9)

Guidance literature:

im menschlichen Organismus;

upstream raw materials:

Ketene

S-benzyl-L-cysteine

N-methyl-S-benzyl-L-cysteine

γ-Glu-BzlCys-Gly

Downstream raw materials:

S-benzyl-L-cysteine

Ac-L-Cys(Bzl)NEV

N-(N-acetyl-S-benzyl-L-cysteinyl)-glycine ethyl ester

(R)-2-Acetylamino-3-phenylmethanesulfinyl-propionic acid