3-(Amidinothio)propionic acid

Base Information

• Chemical Name: 3-(Amidinothio)propionic acid
• CAS No.: 5398-29-8
• Molecular Formula: C4H8N2O2S
• Molecular Weight: 148.186
• Hs Code.: 2930909090
• European Community (EC) Number: 226-430-0
• NSC Number: 4453
• UNII: ELW4MN66TD
• DSSTox Substance ID: DTXSID30862451
• Nikkaji Number: J51.069F
• ChEMBL ID: CHEMBL20443
• Mol file: 5398-29-8.mol

Synonyms:5398-29-8;3-(Amidinothio)propionic acid;3-ISOTHIOUREIDOPROPIONIC ACID;3-carbamimidoylsulfanylpropanoic acid;beta-Isothiureidopropionic acid;3-(Aminoiminomethyl)thiopropanoic acid;3-[(aminoiminomethyl)thio]propanoic acid;Propionic acid, 3-(amidinothio)-;ELW4MN66TD;3-(carbamimidoylsulfanyl)propanoic acid;Propanoic acid, 3-((aminoiminomethyl)thio)-;Propanoic acid, 3-[(aminoiminomethyl)thio]-;3-(Carbamimidoylthio)propanoic acid;NSC 4453;NSC-4453;EINECS 226-430-0;AI3-18125;3-Isothioureidopropionicacid;WLN: QV2SYZUM;UNII-ELW4MN66TD;CHEMBL20443;SCHEMBL4285415;.beta.-Isothiureidopropionic acid;DTXSID30862451;NSC4453;3-(Carbamimidoylthio)propanoicacid;STK677152;3-Carbamimidoylsulfanyl-propionic acid;AKOS003615368;3-{[amino(imino)methyl]thio}propanoic acid;LS-192472;3-{[amino(imino)methyl]sulfanyl}propanoic acid;C15948;W-109035

Chemical Property of 3-(Amidinothio)propionic acid

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 5.37E-05mmHg at 25°C
• Melting Point: 183-184 °C
• Refractive Index: 1.607
• Boiling Point: 323.4 °C at 760 mmHg
• PKA: 3.98±0.10(Predicted)
• Flash Point: 149.4 °C
• PSA: 112.47000
• Density: 1.49 g/cm³
• LogP: 0.88780
• Water Solubility.: 12.01g/L at 20℃
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.03064868
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

99.9% ^*data from raw suppliers

3-ISOTHIOUREIDOPROPIONIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CSC(=N)N)C(=O)O

Technology Process of 3-(Amidinothio)propionic acid

There total 7 articles about 3-(Amidinothio)propionic 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:

β-Propiolactone (57-57-8) + thiourea (17356-08-0) → 3-carbamimidoylmercapto-propionic acid (5398-29-8)

Guidance literature:

With water;

DOI:10.1021/ja01176a061

Reference yield:

thiourea (17356-08-0) + acrylic acid (79-10-7) → 3-carbamimidoylmercapto-propionic acid (5398-29-8)

Guidance literature:

With acetic acid;

Reference yield:

S‐(2‐cyanoethyl)isothiouronium chloride (6634-40-8) → 3-carbamimidoylmercapto-propionic acid (5398-29-8)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1021/jo01064a030

upstream raw materials:

β-Propiolactone

thiourea

3-iodopropanoic acid

acrylic acid

Downstream raw materials:

3-mercaptopropionic acid

3-sulfopropanoic acid

urea

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