2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone

Base Information

• Chemical Name: 2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
• CAS No.: 130497-33-5
• Molecular Formula: C₁₈H₂₄Cl₂N₂O
• Molecular Weight: 355.307
• Hs Code.: 2933990090
• ChEMBL ID: CHEMBL128444
• DSSTox Substance ID: DTXSID00462129
• Nikkaji Number: J363.374H
• Pharos Ligand ID: CFPXDAW99NMB
• Wikidata: Q27163483
• Mol file: 130497-33-5.mol

Synonyms:1-(3,4-dichlorophenyl)acetyl-2-(1-pyrrolidinyl)methylpiperidine;BRL 52537;BRL-52537;BRL52537

Chemical Property of 2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone

Chemical Property:

• Vapor Pressure: 3.03E-11mmHg at 25°C
• Boiling Point: 497.8 °C at 760 mmHg
• Flash Point: 254.8 °C
• PSA: 23.55000
• Density: 1.238 g/cm³
• LogP: 4.69060
• Storage Temp.: 2-8°C
• Solubility.: methanol: ~18 mg/mL at 60 °C, soluble
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 354.1265688
• Heavy Atom Count: 23
• Complexity: 401

Purity/Quality:

97% ^*data from raw suppliers

BRL52537hydrochloride ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
• Uses: BRL 52537 is the most selective κ/μ and one of the most potent known κ ligands. Shown to attenuate ischemia-evoked nitric oxide production. Analgesic agent.

Technology Process of 2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone

There total 9 articles about 2-(3,4-Dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone 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: 76.0%

pyrrolidine (123-75-1) + 1-<(3,4-dichlorophenyl)acetyl>-2-piperidinecarboxaldehyde (125348-92-7) → [3H]-BRL 52537 (128103-41-3,130497-33-5,130497-34-6,130497-35-7)

Guidance literature:

With hydrogenchloride; 3 A molecular sieve; sodium cyanoborohydride; In methanol; for 72h; Ambient temperature;

DOI:10.1021/jm00081a009

Reference yield:

2-[(1-Pyrrolidinyl)methyl]piperidine (100158-63-2) + 2-(3,4-dichlorophenyl)acetyl chloride (6831-55-6) → [3H]-BRL 52537 (128103-41-3,130497-33-5,130497-34-6,130497-35-7)

Guidance literature:

With potassium carbonate; In dichloromethane; at 0 ℃; for 3h;

DOI:10.1021/jm00105a061

Reference yield:

3,4-dichlorophenyl acetic acid (5807-30-7) → [3H]-BRL 52537 (128103-41-3,130497-33-5,130497-34-6,130497-35-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) 1,1'-carbonyldiimidazole / 1.) acetonitrile, RT, 20 min, 2.) acetonitrile, RT, 6 h

2: 69 percent / CrO₃, pyridine / CH₂Cl₂ / 1 h / Ambient temperature

3: 76 percent / 5N HCl, 3-Angstroem molecular sieves, NaBH₃CN / methanol / 72 h / Ambient temperature

With pyridine; chromium(VI) oxide; hydrogenchloride; 3 A molecular sieve; sodium cyanoborohydride; 1,1'-carbonyldiimidazole; In methanol; dichloromethane;

DOI:10.1021/jm00081a009

upstream raw materials:

pyrrolidine

1-<(3,4-dichlorophenyl)acetyl>-2-piperidinecarboxaldehyde

2-[(1-Pyrrolidinyl)methyl]piperidine

2-(3,4-dichlorophenyl)acetyl chloride

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