Nereistoxin oxalate

Base Information

• Chemical Name: Nereistoxin oxalate
• CAS No.: 1631-52-3
• Molecular Formula: C5H11NS2.C2H2O4
• Molecular Weight: 239.317
• Hs Code.: 2934999090
• European Community (EC) Number: 807-941-3
• ChEMBL ID: CHEMBL2270408
• DSSTox Substance ID: DTXSID70936786
• Mol file: 1631-52-3.mol

Synonyms:4-N,N-dimethylamino-1,2-dithiolane;nereistoxin;nereistoxin hydrochloride;nereistoxin monooxalate;nereistoxin oxalate;nereistoxin oxalate (2:1)

Chemical Property of Nereistoxin oxalate

Chemical Property:

• Vapor Pressure: 0.204mmHg at 25°C
• Melting Point: approximate 177℃ (dec.)
• Boiling Point: 209.3oC at 760 mmHg
• Flash Point: 80.4oC
• PSA: 128.44000
• Density: 1.16g/cm3
• LogP: 0.46720
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 239.02860024
• Heavy Atom Count: 14
• Complexity: 140

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1CSSC1.C(=O)(C(=O)O)O

Technology Process of Nereistoxin oxalate

There total 1 articles about Nereistoxin oxalate 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:

→ 4-N,N-dimethylamino-1,2-dithiolane oxalate (1631-52-3)

Guidance literature:

Thiolesterderivate II, 1.) Hydrolyse, 2.) Luftox.;

Reference yield: 65.0%

4-N,N-dimethylamino-1,2-dithiolane oxalate (1631-52-3) → N,N-dimethyl-1,2,3-trithiacyclohexane-5-amine oxalate (31895-22-4)

Guidance literature:

With sodium tetrathionate; for 15h; Ambient temperature; two phases system, 1m phosphate buffer pH 7,8 / diethyl ether, further reagent Na₂S₃O₆*3H₂O;

Reference yield:

4-N,N-dimethylamino-1,2-dithiolane oxalate (1631-52-3) + benzoyl chloride (98-88-4) → 1,3-Bisbenzoylthio-2-N,N-dimethylamino-propan (4551-26-2)

Guidance literature:

Multistep reaction; (i) NaBH₄, (ii) /BRN= 471389/;

DOI:10.1248/cpb.13.253

Downstream raw materials:

1,3-Bisbenzoylthio-2-N,N-dimethylamino-propan

N,N-dimethyl-1,2,3-trithiacyclohexane-5-amine oxalate