Fentanyl isothiocyanate

Base Information

• Chemical Name: Fentanyl isothiocyanate
• CAS No.: 85951-63-9
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.54
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID70235281
• Nikkaji Number: J227.608I
• Wikidata: Q27164071
• ChEMBL ID: CHEMBL274844
• Mol file: 85951-63-9.mol

Synonyms:fentanyl isothiocyanate;fentanyl NCS;FIT alkylating agent

 This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Chemical Property of Fentanyl isothiocyanate

Chemical Property:

• Vapor Pressure: 8.94E-12mmHg at 25°C
• Melting Point: 88-91 °C
• Boiling Point: 541.1°C at 760 mmHg
• PKA: 8.37±0.20(Predicted)
• Flash Point: 281.1°C
• PSA: 68.00000
• Density: 1.12g/cm³
• LogP: 4.80890
• Storage Temp.: Desiccate at -20°C
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 393.18748367
• Heavy Atom Count: 28
• Complexity: 526

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3
• Recent ClinicalTrials: Analgesia of Erector Spinae Plane Block Versus Quadratus Lumborum Block

Technology Process of Fentanyl isothiocyanate

There total 1 articles about Fentanyl isothiocyanate 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: 50.0%

thiophosgene (463-71-8) + N-<1-<2-(4-aminophenyl)ethyl>-4-piperidinyl>-N-phenylpropanamide hydrochloride (91742-70-0) → FIT (85951-63-9)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; for 0.25h;

DOI:10.1021/jm00378a008

Reference yield: 59.0%

C27H28N4O12S2*H(1+) + FIT (85951-63-9) → C50H55N7O13S3*H(1+)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20 ℃; for 2h;

DOI:10.7554/eLife.28909

Reference yield: 25.0%

N-(2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)-5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide + FIT (85951-63-9) → C41H61N7O6S2

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 20 ℃; for 1h;

DOI:10.7554/eLife.28909

upstream raw materials:

thiophosgene

N-<1-<2-(4-aminophenyl)ethyl>-4-piperidinyl>-N-phenylpropanamide hydrochloride

Refernces