1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium

Base Information

• Chemical Name: 1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium
• CAS No.: 44641-43-2
• Molecular Formula: C4H9 N O2 S
• Molecular Weight: 135.187
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90963256
• Wikidata: Q82945086
• Mol file: 44641-43-2.mol

Synonyms:DTXSID90963256;1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium

Chemical Property of 1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium

Chemical Property:

• Vapor Pressure: 0.384mmHg at 25°C
• Boiling Point: 197.2°Cat760mmHg
• PKA: 9.35±0.10(Predicted)
• Flash Point: 73.1°C
• PSA: 91.12000
• Density: 1.163g/cm³
• LogP: 0.11680
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 136.04322474
• Heavy Atom Count: 8
• Complexity: 86.1

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CS)[NH3+]
• Isomeric SMILES: COC(=O)[C@@H](CS)[NH3+]

Technology Process of 1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium

There total 7 articles about 1-Methoxy-1-oxo-3-sulfanylpropan-2-aminium 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: 22.0%

2-Amino-3-(benzylthio)propansaeure-methylester (74378-95-3) → cysteine methyl ester (44641-43-2)

Guidance literature:

With titanium(III) chloride; lithium; In tetrahydrofuran; at 2.5 ℃; for 25h;

Reference yield:

methanol (67-56-1) + rac-cysteine (921-01-7,3374-22-9,4371-52-2,40143-64-4,40143-66-6,40143-69-9,52-90-4) → cysteine methyl ester (44641-43-2)

Guidance literature:

With thionyl chloride;

DOI:10.1021/jo01255a020

Reference yield:

2-Amino-3-(2-amino-2-methoxycarbonyl-ethylsulfanyl)-propionic acid methyl ester → cysteine methyl ester (44641-43-2) + (1R,5R)-3-Thia-6,8-diaza-bicyclo[3.2.2]nonane-7,9-dione + (2R,4R)-2-Methyl-thiazolidine-2,4-dicarboxylic acid dimethyl ester

Guidance literature:

In toluene; at 110 ℃; for 15h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1039/cc9960000843

upstream raw materials:

methanol

rac-cysteine

2-Amino-3-(benzylthio)propansaeure-methylester

cystine dimethyl ester

Downstream raw materials:

2-(2-Amino-2-methoxycarbonyl-ethylsulfanylmethyl)-4-(2-chloro-phenyl)-6-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester

methyl 2-(3-hydroxyphenyl)thiazole-4-carboxylate

2-phenyl-1,3-thiazole-4-carboxylic acid methyl ester

4-Methoxycarbonyl-2-thiazolin