3-(Methylsulfonyl)propanoic acid

Base Information

• Chemical Name: 3-(Methylsulfonyl)propanoic acid
• CAS No.: 645-83-0
• Molecular Formula: C4H8 O4 S
• Molecular Weight: 152.171
• Hs Code.: 2915900090
• European Community (EC) Number: 812-384-4
• DSSTox Substance ID: DTXSID90214755
• Nikkaji Number: J1.019.159I
• Wikidata: Q72490849
• Mol file: 645-83-0.mol

Synonyms:3-(methylsulfonyl)propanoic acid;645-83-0;3-methylsulfonylpropanoic acid;Propanoic acid, 3-(methylsulfonyl)-;3-(Methylsulfonyl)propionic acid;Methylsulfonyl propionic acid;MSPA;C4H8O4S;3-methanesulfonylpropanoic acid;MFCD01697360;Propionic acid, 3-(methylsulfonyl)-;BRN 1764384;4-03-00-00727 (Beilstein Handbook Reference);SCHEMBL12240;3-methylsulfonylpropionic acid;3-(methylsulfonyl)propanoicacid;DTXSID90214755;3-(methylsulfonyl) propionic acid;AKOS000190826;AM804191;BS-13048;SY028922;LS-121559;BB 0258451;CS-0038744;FT-0726775;EN300-31387;A902316;Z295403530

Chemical Property of 3-(Methylsulfonyl)propanoic acid

Chemical Property:

• Vapor Pressure: 7.81E-08mmHg at 25°C
• Melting Point: 102-105℃
• Boiling Point: 409°Cat760mmHg
• PKA: 3.80±0.10(Predicted)
• Flash Point: 201.1°C
• PSA: 79.82000
• Density: 1.38g/cm³
• LogP: 0.58650
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 152.01432991
• Heavy Atom Count: 9
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

3-(Methylsulfonyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)CCC(=O)O

Technology Process of 3-(Methylsulfonyl)propanoic acid

There total 2 articles about 3-(Methylsulfonyl)propanoic acid 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:

L-methionine (63-68-3,26062-47-5,58576-49-1) + sulfuric acid (7664-93-9) → methylthiol (74-93-1) + L-methionine sulfone (7314-32-1,1118-85-0) + 3-(methylsulfonyl)propanoic acid (645-83-0) + hydrogen sulfide (7783-06-4)

Guidance literature:

at 100 ℃; bei der Elektrolyse der Loesung zwischen Blei und Bleidioxyd; Produkt₅:NH₃, Produkt₆:CO₂;

Reference yield:

methyl 3-(methylthio)propionate (13532-18-8) → 3-(methylsulfonyl)propanoic acid (645-83-0) + 3-methanesulfonyl-propionic acid methyl ester (89211-37-0)

Guidance literature:

With aminosulfonic acid; dihydrogen peroxide; In water; at 80 ℃; for 0.5h;

Reference yield: 90.0%

3-(methylsulfonyl)propanoic acid (645-83-0) + 5'-chloro-3,5-dimethyl-2'-(piperazin-1-yl)-2,4'-bipyridine (1373615-80-5) → 1-(4-(5'-chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one (1373615-35-0)

Guidance literature:

5'-chloro-3,5-dimethyl-2'-(piperazin-1-yl)-2,4'-bipyridine; With 4-methyl-morpholine; benzotriazol-1-ol; In dichloromethane; at 20 ℃; for 0.5h;

3-(methylsulfonyl)propanoic acid; With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 18h;

upstream raw materials:

L-methionine

sulfuric acid

methyl 3-(methylthio)propionate

Downstream raw materials:

1-(4-(5'-chloro-3,5-dimethyl-2,4'-bipyridin-2'-yl)piperazin-1-yl)-3-(methylsulfonyl)propan-1-one