Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate

Base Information

• Chemical Name: Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate
• CAS No.: 128487-68-3
• Molecular Formula: C₁₅H₂₆N₂O₄S₂
• Molecular Weight: 362.514
• DSSTox Substance ID: DTXSID10926146
• Mol file: 128487-68-3.mol

Synonyms:128487-68-3;Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate;DTXSID10926146;C15H26N2O4S2.2H2O;LS-153417;C15-H26-N2-O4-S2.2H2-O;S-(2-{[3-(3-Hydroxyadamantan-1-yl)propyl]amino}-2-iminoethyl) hydrogen sulfurothioate

Chemical Property of Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate

Chemical Property:

• Density: 1.57g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 362.13339966
• Heavy Atom Count: 23
• Complexity: 571

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)O)CCCN=C(CSS(=O)(=O)O)N

Technology Process of Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate

There total 2 articles about Thiosulfuric acid, S-(2-((3-(3-hydroxytricyclo(3.3.1.1(sup 3,7))dec-1-yl)propyl)amino)-2-iminoethyl) ester, dihydrate 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: 63.0%

2-Chloro-N-[3-(3-hydroxy-adamantan-1-yl)-propyl]-acetamidine; hydrochloride (128487-64-9) → Thiosulfuric acid S-{N-[3-(3-hydroxy-adamantan-1-yl)-propyl]-carbamimidoylmethyl} ester (128487-68-3)

Guidance literature:

With sodium thiosulfate; In methanol; water; for 1.5h; Heating;

DOI:10.1007/BF00769383

Reference yield:

3-aminopropyl-1-hydroxyadamantane hydrochloride (128487-56-9) → Thiosulfuric acid S-{N-[3-(3-hydroxy-adamantan-1-yl)-propyl]-carbamimidoylmethyl} ester (128487-68-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaOMe / 1.) MeOH, 30 min, 2.) 45 min

2: 63 percent / Na₂S₂O₃*5H₂O / methanol; H₂O / 1.5 h / Heating

With sodium methylate; sodium thiosulfate; In methanol; water;

DOI:10.1007/BF00769383

upstream raw materials:

2-Chloro-N-[3-(3-hydroxy-adamantan-1-yl)-propyl]-acetamidine; hydrochloride

3-aminopropyl-1-hydroxyadamantane hydrochloride

Refernces