NAc-DNP-Cys

Base Information

• Chemical Name: NAc-DNP-Cys
• CAS No.: 35897-25-7
• Molecular Formula: C11H11N3O7S
• Molecular Weight: 329.29
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30189453
• Nikkaji Number: J668.680J,J3.515.362D
• Wikidata: Q27107489
• Metabolomics Workbench ID: 69708
• ChEMBL ID: CHEMBL2074738
• Mol file: 35897-25-7.mol

Synonyms:NAc-DNP-Cys;35897-25-7;S-(2,4-DINITROPHENYL)MERCAPTURIC ACID;N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine;CHEBI:7426;CHEMBL2074738;L-Cysteine,N-acetyl-S-(2,4-dinitrophenyl)-;L-Cysteine, N-acetyl-S-(2,4-dinitrophenyl)-;(2R)-2-acetamido-3-(2,4-dinitrophenyl)sulfanylpropanoic acid;N-Acetyl 2,4-dinitrophenyl cysteine;C11605;AC1L9EEH;C11H11N3O7S;DTXSID30189453;BDBM50485603;AKOS030241276;J3.515.362D;[N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine]anion;Q27107489;(R)-2-acetamido-3-(2,4-dinitrophenylthio)propanoic acid;(2R)-2-acetamido-3-(2,4-dinitrophenyl)sulfanyl-propanoic acid

Chemical Property of NAc-DNP-Cys

Chemical Property:

• Appearance/Colour: Bright Yellow Solid
• Vapor Pressure: 3.45E-16mmHg at 25°C
• Refractive Index: 1.639
• Boiling Point: 619.1 °C at 760 mmHg
• Flash Point: 328.2 °C
• PSA: 183.34000
• Density: 1.57 g/cm³
• LogP: 2.62170
• Storage Temp.: -20°C Freezer
• Solubility.: Methanol
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 329.03177087
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

98%Min ^*data from raw suppliers

S-(2,4-Dinitrophenyl)mercapturicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Uses: S-(2,4-Dinitrophenyl)Mercapturic Acid can be used as a marker for low levels of exposure to benzene in industry.

Technology Process of NAc-DNP-Cys

There total 5 articles about NAc-DNP-Cys 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:

N-acetylcystein (616-91-1,7696-05-1) + O,O-diethyl (2,4-dinitrophenyl) phosphate triester (54436-53-2) → Diethyl phosphate (598-02-7) + S-(2,4-dinitrophenyl)-N-acetyl-L-cysteine (35897-25-7)

Guidance literature:

In water-d2; acetonitrile; Kinetics;

DOI:10.1039/c6ob00918b

Reference yield:

N-acetylcystein (616-91-1,7696-05-1) + 2,4-Dinitrofluorobenzene (70-34-8,65727-75-5) → S-(2,4-dinitrophenyl)-N-acetyl-L-cysteine (35897-25-7)

Guidance literature:

With sodium dihydrogenphosphate; 20 Na₂B₄O₇ buffer; In acetonitrile; at 30 ℃; Rate constant;

DOI:10.1246/cl.1983.1445

Reference yield:

N-acetylcystein (616-91-1,7696-05-1) + 1,2,4-trinitrobenzene (610-31-1) → S-(2,4-dinitrophenyl)-N-acetyl-L-cysteine (35897-25-7)

Guidance literature:

With sodium dihydrogenphosphate; 20 Na₂B₄O₇ buffer; In acetonitrile; at 30 ℃; Kinetics; Rate constant;

DOI:10.1246/cl.1983.1445

upstream raw materials:

N-acetylcystein

2,4-Dinitrofluorobenzene

1,2,4-trinitrobenzene

L-Cysteine

Refernces

• 1、 Pombrio, James M.,Giangreco, Adam,Li, Liqiong,Wempe, Michael F.,Anders,Sweet, Douglas H.,Pritchard, John B.,Ballatori, Nazzareno. "Mercapturic acids (N-acetylcysteine S-conjugates) as endogenous substrates for the renal organic anion transporter-1". . p. 1091 - 1099. Retrieved 2008/01/27.