Methyl diethyldithiocarbamate

Base Information

• Chemical Name: Methyl diethyldithiocarbamate
• CAS No.: 686-07-7
• Molecular Formula: C6H13 N S2
• Molecular Weight: 163.308
• Hs Code.: 2930909090
• NSC Number: 133269
• UNII: HXX5LM4J4E
• DSSTox Substance ID: DTXSID30218696
• Nikkaji Number: J77.638F
• Wikidata: Q83095594
• ChEMBL ID: CHEMBL1745
• Mol file: 686-07-7.mol

Synonyms:diethyldithiocarbamate methyl ester;diethylthiocarbamic acid methyl ester;Me-DTC;methyl diethyldithiocarbamate

Chemical Property of Methyl diethyldithiocarbamate

Chemical Property:

• Vapor Pressure: 0.213mmHg at 25°C
• Boiling Point: 208.5°C at 760 mmHg
• PKA: 0.81±0.50(Predicted)
• Flash Point: 79.9°C
• PSA: 60.63000
• Density: 1.061g/cm³
• LogP: 1.97610
• Storage Temp.: Refrigerator
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 163.04894177
• Heavy Atom Count: 9
• Complexity: 89.1

Purity/Quality:

99%, ^*data from raw suppliers

S-METHYL-N,N-DIETHYLDITHIOCARBAMATE-D10 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C(=S)SC
• Uses: A metabolite of a mixed disulfide S-(N,N-diethyldithiocarbamoyl)-N-acetyl-L-cysteine (AC-DDTC), an antimutagenic mixed disulfide from disulfiram.

Technology Process of Methyl diethyldithiocarbamate

There total 7 articles about Methyl diethyldithiocarbamate 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: 98.0%

carbon disulfide (75-15-0,12122-00-8) + diethylamine (109-89-7) + methyl iodide (74-88-4) → methyl diethyldithiocarbamate (686-07-7)

Guidance literature:

at 0 - 20 ℃;

DOI:10.1021/ol0620141

Reference yield: 82.0%

sodium N,N-diethyldithiocarbamate (148-18-5) + methyl iodide (74-88-4) → methyl diethyldithiocarbamate (686-07-7)

Guidance literature:

In acetone; at 0 ℃; for 12h;

DOI:10.1021/jo00244a055

Reference yield:

N,N-diethyldithiocarbamate triethylamine salt (2391-78-8) + methyl iodide (74-88-4) → methyl diethyldithiocarbamate (686-07-7)

Guidance literature:

In acetonitrile; at 20 ℃;

DOI:10.1021/jm901323s

upstream raw materials:

carbon disulfide

diethylamine

methyl iodide

sodium N,N-diethyldithiocarbamate

Downstream raw materials:

N,N-Diethyl-S,S'-dimethyl-dithiocarbamidiniumsaeure-p-nitrobenzolsulfonat

Refernces

• 1、 Watanabe, Yoshihito,Ishimura, Yuzuru. "Diethyldithiocarbamic Acid S-Oxide: A New Class of Sulfine". . p. 2119 - 2120. Retrieved 1988.
• 2、 Brahemi, Ghali,Kona, Fathima R.,Fiasella, Annalisa,Buac, Daniela,Soukupová, Jitka,Brancale, Andrea,Burger, Angelika M.,Westwell, Andrew D.. "Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer". supporting information; experimental part. p. 2757 - 2765. Retrieved 2010/08/20.
• 3、 Azizi, Najmedin,Aryanasab, Fezzeh,Saidi, Mohammad R.. "Straightforward and highly efficient catalyst-free one-pot synthesis of dithiocarbamates under solvent-free conditions". . p. 5275 - 5277. Retrieved 2007/10/03.