Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester

Base Information

• Chemical Name: Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester
• CAS No.: 58607-59-3
• Molecular Formula: C9H20NO3PS
• Molecular Weight: 253.3
• DSSTox Substance ID: DTXSID90207324
• Nikkaji Number: J96.912E
• Wikidata: Q83081214
• ChEMBL ID: CHEMBL3277092
• Mol file: 58607-59-3.mol

Synonyms:BRN 2109325;58607-59-3;Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester;CHEMBL3277092;2-S-(2'-(N,N-Diethylamino)ethyl)thio-1,3,2-dioxaphosphorinane 2-oxide;C9H20NO3PS;DTXSID90207324;C9-H20-N-O3-P-S;BDBM50016935;LS-108558;2-[[2-(Diethylamino)ethyl]thio]-1,3,2-dioxaphosphorinane 2-oxide;Ethanamine, 2-(1,3,2-dioxaphosphorinan-2-ylthio)-N,N-diethyl-, P-oxide

Chemical Property of Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester

Chemical Property:

• Vapor Pressure: 0.00051mmHg at 25°C
• Boiling Point: 313°C at 760 mmHg
• PKA: 9.53±0.25(Predicted)
• Flash Point: 143.1°C
• PSA: 73.88000
• Density: 1.16g/cm³
• LogP: 2.60640
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 253.09015167
• Heavy Atom Count: 15
• Complexity: 213

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCSP1(=O)OCCCO1

Technology Process of Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester

There total 3 articles about Phosphorothioic acid, S-(2-diethylaminoethyl) O,O-cyclic trimethylene ester 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:

2-(diethylamino)ethyl chloride (100-35-6) + Sodium; 2-oxo-2λ5-[1,3,2]dioxaphosphinane-2-thiolate → Diethyl-[2-(2-oxo-2λ5-[1,3,2]dioxaphosphinan-2-ylsulfanyl)-ethyl]-amine (58607-59-3)

Guidance literature:

In benzene; Heating;

DOI:10.1021/jm00228a600

Reference yield:

2-chloro-2-thioxo-1,3,2-dioxaphosphorinane (17377-19-4) + 2-(Diethylamino)ethanol (100-37-8) → Diethyl-[2-(2-oxo-2λ5-[1,3,2]dioxaphosphinan-2-ylsulfanyl)-ethyl]-amine (58607-59-3)

Guidance literature:

Multistep reaction; (i) Na, benzene, (ii) /BRN= 508371/;

DOI:10.1021/jm00228a600

Reference yield:

→ Diethyl-[2-(2-oxo-2λ5-[1,3,2]dioxaphosphinan-2-ylsulfanyl)-ethyl]-amine (58607-59-3)

Guidance literature:

N,N-Diethylaminoethylchlorid, Na-Salz, 2-Thiolo-1,3,2-dioxaphosphorinan-2-oxid;

upstream raw materials:

2-chloro-2-thioxo-1,3,2-dioxaphosphorinane

2-(Diethylamino)ethanol

2-(diethylamino)ethyl chloride

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