JNJ-40411813

Base Information

• Chemical Name: JNJ-40411813
• CAS No.: 1127498-03-6
• Molecular Formula: C20H25ClN2O
• Molecular Weight: 344.884
• Mol file: 1127498-03-6.mol

Synonyms:1'-butyl-3'-chloro-4-phenyl-3,4,5,6-tetrahydro-2H,1'H-[1,4']bipyridinyl-2'-one

Chemical Property of JNJ-40411813

Chemical Property:

• Boiling Point: 463.5±45.0 °C(Predicted)
• PKA: 1.06±0.40(Predicted)
• PSA: 25.24000
• Density: 1.18±0.1 g/cm3(Predicted)
• LogP: 4.75080

Purity/Quality:

99%, ^*data from raw suppliers

JNJ40411813 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: ADX 71149 is drug candidate; used in preparation of Bipyridinones as positive allosteric modulators of mGluR2 for treating neurological and psychiatric disorders.Also, use as a treatment for ADHD.

Technology Process of JNJ-40411813

There total 5 articles about JNJ-40411813 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: 82.0%

1-butyl-4-(4-phenyl-1-piperidyl)pyridin-2-one (1127499-59-5) → 1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one (1127498-03-6)

Guidance literature:

With N-chloro-succinimide; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

4‐benzyloxy‐2‐hydroxy‐pyridine (53937-02-3) → 1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one (1127498-03-6)

Guidance literature:

Multi-step reaction with 5 steps

1: potassium carbonate / acetonitrile / 16 h / Reflux

2: hydrogen; palladium on activated charcoal / ethanol / 2 h / 20 °C / 760.05 Torr

3: phosphorus(V) oxybromide / N,N-dimethyl-formamide / 1 h / 100 °C

4: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube

5: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

With N-chloro-succinimide; palladium on activated charcoal; hydrogen; palladium diacetate; potassium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; phosphorus(V) oxybromide; In ethanol; dichloromethane; N,N-dimethyl-formamide; toluene; acetonitrile; 4: |Buchwald-Hartwig Coupling;

DOI:10.1021/jm500496m

Reference yield:

N‐butyl‐4‐hydroxy‐2‐pyridone (1127499-19-7) → 1-butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one (1127498-03-6)

Guidance literature:

Multi-step reaction with 3 steps

1: phosphorus(V) oxybromide / N,N-dimethyl-formamide / 1 h / 100 °C

2: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube

3: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

With N-chloro-succinimide; palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; phosphorus(V) oxybromide; In dichloromethane; N,N-dimethyl-formamide; toluene; 2: |Buchwald-Hartwig Coupling;

DOI:10.1021/jm500496m

upstream raw materials:

1-butyl-4-(4-phenyl-1-piperidyl)pyridin-2-one

4‐benzyloxy‐2‐hydroxy‐pyridine

N‐butyl‐4‐hydroxy‐2‐pyridone

N‐butyl‐4‐benzyloxy‐2‐pyridone

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