3-(Amidinothio)-1-propanesulfonic acid

Base Information

• Chemical Name: 3-(Amidinothio)-1-propanesulfonic acid
• CAS No.: 21668-81-5
• Molecular Formula: C4H10N2O3S2
• Molecular Weight: 198.267
• Hs Code.: 29309090
• European Community (EC) Number: 244-520-8
• DSSTox Substance ID: DTXSID70865007
• Nikkaji Number: J225.411E
• Mol file: 21668-81-5.mol

Synonyms:21668-81-5;3-(Amidinothio)-1-propanesulfonic acid;3-S-Isothiuronium propyl sulfonate;3-(Carbamimidoylthio)propane-1-sulfonic acid;3-carbamimidoylsulfanylpropane-1-sulfonic acid;3-(carbamimidoylsulfanyl)propane-1-sulfonic acid;3-(carbamimidoylthio)-1-propanesulfonic acid;1-Propanesulfonic acid, 3-((aminoiminomethyl)thio)-;1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-;3-S-Isothiuroniumpropylsulfonate;C4H10N2O3S2;3-[(amino-iminomethyl)-thio]-1-propanesulfonic acid;3-((Aminoiminomethyl)thio)propanesulphonic acid;3-[(aminoiminomethyl)thio]-1-propanesulfonic acid;SCHEMBL422082;UPS(OiAoea+/-u>>CEaAUNI);DTXSID70865007;EINECS 244-520-8;MFCD00085942;AKOS015897506;CS-W015652;AS-15156;3-(Carbamimidoylthio)propane-1-sulfonicacid;C2982;FT-0658133;3-(Amidinothio)-1-propanesulfonic acid, 97%;D78182;EN300-1720729;A815590;J-014225

Chemical Property of 3-(Amidinothio)-1-propanesulfonic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Melting Point: 240 °C
• Refractive Index: 1.623
• Boiling Point: 276.6℃ at 101.325kPa
• PKA: 1.54±0.50(Predicted)
• PSA: 137.92000
• Density: 1.61 g/cm³
• LogP: 1.77180
• Storage Temp.: 2-8°C
• Solubility.: water: soluble25mg/mL, clear, colorless
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 198.01328453
• Heavy Atom Count: 11
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-S-Isothiuronium propyl sulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xn
• Statements: 34-42-36/37/38
• Safety Statements: 26-36/37/39-45-36/37-24-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CSC(=N)N)CS(=O)(=O)O
• Uses: The Proteomics Dynamic Range Standard Set can be used to standardize and/or evaluate mass spectrometric (e.g., LC-MS/MS, MALDI-TOF-MS, etc.) and electrophoretic analysis conditions prior to the analysis of complex protein samples. UPS2 can be used to bracket precious experimental data sets between runs of a known complex standard sample. This allows confirmation of the robustness of the analysis method and stability of the instrument employed. Additionally, laboratories generating or comparing mass spectrometric data derived from poorly defined samples can use UPS2 as an external reference to assist with the evaluation of results and experimental methodology.Proteomics Dynamic Range Standard Set has been used for the quantification of dynamic range universal protein standard on Orbitrap Analyzer using all ion fragmentation. It has been used as a standard for intensity-based absolute quantification of proteins (iBAQ) in LC-MS (liquid chromatography-mass spectrometry)/MS analysis.

Technology Process of 3-(Amidinothio)-1-propanesulfonic acid

There total 2 articles about 3-(Amidinothio)-1-propanesulfonic 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:

thiourea (17356-08-0) → 3-carbamimidoylmercapto-propane-1-sulfonic acid (21668-81-5)

Guidance literature:

With water;

DOI:10.1021/ja01628a052

Reference yield:

1,3-propanesultone (1120-71-4) + thiourea (17356-08-0) → 3-carbamimidoylmercapto-propane-1-sulfonic acid (21668-81-5)

Guidance literature:

With methanol;

upstream raw materials:

1,3-propanesultone

thiourea