CID 9823453

Base Information

• Chemical Name: CID 9823453
• CAS No.: 101345-71-5
• Molecular Formula: C₂₀H₂₉FN₆O₃
• Molecular Weight: 420.487
• Wikipedia: Brifentanil
• NCI Thesaurus Code: C79775
• Mol file: 101345-71-5.mol

Synonyms:1-(2-(4-ethyl-4,5-dihydro-5-oxo1H-tetrazolyl)ethyl)-3-methyl-4-(N-(2-fluorophenyl)methoxyacetamido)piperidine;A 3331;A-3331;A-3331.HCl;Brifentanil;brifentanil hydrochloride

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

Chemical Property of CID 9823453

Chemical Property:

• Vapor Pressure: 1.01E-10mmHg at 25°C
• Boiling Point: 515.2°Cat760mmHg
• Flash Point: 265.4°C
• PSA: 85.49000
• Density: 1.3g/cm³
• LogP: 0.92670
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 420.22851697
• Heavy Atom Count: 30
• Complexity: 636

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=O)N(N=N1)CCN2CCC(C(C2)C)N(C3=CC=CC=C3F)C(=O)COC
• Isomeric SMILES: CCN1C(=O)N(N=N1)CCN2CC[C@H]([C@H](C2)C)N(C3=CC=CC=C3F)C(=O)COC
• Uses: Analgesic (narcotic).

Technology Process of CID 9823453

There total 12 articles about CID 9823453 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-Fluoroaniline (348-54-9) → trans-1-<2-(4-ethyl-4,5-dihydro-1H-tetrazolyl)ethyl>-3-methyl-4-piperidine (101344-78-9,101345-71-5,101365-83-7,130149-93-8)

Guidance literature:

Multi-step reaction with 5 steps

1: p-toluenesulfonic acid / toluene / Heating

2: NaBH₄ / methanol / Ambient temperature

3: 99 percent / tetrahydrofuran / 48 h / Ambient temperature

4: 45 percent / H₂ / 10percent Pd/C / ethanol / 18 h / 2585.7 - 3102.9 Torr

5: 0.75 g / K₂CO₃, KI / acetonitrile / 18 h / Heating

With sodium tetrahydroborate; hydrogen; potassium carbonate; toluene-4-sulfonic acid; potassium iodide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; toluene; acetonitrile;

DOI:10.1021/jm00172a032

Reference yield:

1-Benzyl-3-methyl-4-piperidon (34737-89-8) → trans-1-<2-(4-ethyl-4,5-dihydro-1H-tetrazolyl)ethyl>-3-methyl-4-piperidine (101344-78-9,101345-71-5,101365-83-7,130149-93-8)

Guidance literature:

Multi-step reaction with 5 steps

1: p-toluenesulfonic acid / toluene / Heating

2: NaBH₄ / methanol / Ambient temperature

3: 99 percent / tetrahydrofuran / 48 h / Ambient temperature

4: 45 percent / H₂ / 10percent Pd/C / ethanol / 18 h / 2585.7 - 3102.9 Torr

5: 0.75 g / K₂CO₃, KI / acetonitrile / 18 h / Heating

With sodium tetrahydroborate; hydrogen; potassium carbonate; toluene-4-sulfonic acid; potassium iodide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; toluene; acetonitrile;

DOI:10.1021/jm00172a032

Reference yield:

[1-Benzyl-3-methyl-piperidin-(4E)-ylidene]-(2-fluoro-phenyl)-amine → trans-1-<2-(4-ethyl-4,5-dihydro-1H-tetrazolyl)ethyl>-3-methyl-4-piperidine (101344-78-9,101345-71-5,101365-83-7,130149-93-8)

Guidance literature:

Multi-step reaction with 4 steps

1: NaBH₄ / methanol / Ambient temperature

2: 99 percent / tetrahydrofuran / 48 h / Ambient temperature

3: 45 percent / H₂ / 10percent Pd/C / ethanol / 18 h / 2585.7 - 3102.9 Torr

4: 0.75 g / K₂CO₃, KI / acetonitrile / 18 h / Heating

With sodium tetrahydroborate; hydrogen; potassium carbonate; potassium iodide; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol; acetonitrile;

DOI:10.1021/jm00172a032

upstream raw materials:

1-(2-chloroethyl)-4-ethyl-1,4-dihydro-5H-tetrazol-5-one

3-methyl-4-piperidine

2-Fluoroaniline

1-Benzyl-3-methyl-4-piperidon

Refernces