(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one

Base Information

• Chemical Name: (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one
• CAS No.: 870843-42-8
• Molecular Formula: C25H26FN3O2
• Molecular Weight: 419.499
• UNII: 3LSD4Y5F0F
• ChEMBL ID: CHEMBL1224151
• DSSTox Substance ID: DTXSID30468614
• Metabolomics Workbench ID: 149411
• Pharos Ligand ID: JZ57CPRT9BX9
• Wikidata: Q27077136
• Mol file: 870843-42-8.mol

Synonyms:1-(1-(4-fluorophenyl)ethyl)-3-((3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl)methylene)-2-piperidinone;E 2012;E-2012;E2012 cpd

Chemical Property of (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.6
• Boiling Point: 649.168 °C at 760 mmHg
• PKA: 5.67±0.61(Predicted)
• Flash Point: 346.405 °C
• PSA: 47.36000
• Density: 1.195 g/cm³
• LogP: 5.03330
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 419.20090524
• Heavy Atom Count: 31
• Complexity: 649

Purity/Quality:

97% ^*data from raw suppliers

E2012 ≥98%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC
• Isomeric SMILES: CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC

Technology Process of (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one

There total 10 articles about (E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one 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: 90.0%

acetic acid {1-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxopiperidin-3-yl}[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methyl ester (937026-29-4) → (E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one (870843-42-8,870846-02-9)

Guidance literature:

With sodium t-butanolate; In toluene; at -13 ℃; for 2.61667h; Product distribution / selectivity;

Reference yield: 87.0%

3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde (870837-18-6) + 1-[(S)-1-(4-fluorophenyl)ethyl]piperidin-2-one (937026-11-4) → (E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one (870843-42-8,870846-02-9)

Guidance literature:

1-[(S)-1-(4-fluorophenyl)ethyl]piperidin-2-one; With n-butyllithium; diisopropylamine; In tetrahydrofuran; cyclohexane; toluene; at -20 ℃; for 1.76667 - 148h;

3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde; In tetrahydrofuran; cyclohexane; toluene; at -20 ℃; for 1.66667 - 2.66667h;

With acetic anhydride; sodium t-butanolate; more than 3 stages; Product distribution / selectivity;

Reference yield: 81.0%

1-[(S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzoyl]piperidin-2-one (937026-24-9) → (E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one (870843-42-8,870846-02-9)

Guidance literature:

1-[(S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzoyl]piperidin-2-one; With sodium tetrahydroborate; In isopropyl alcohol; at 20 ℃; for 12h;

With water; In isopropyl alcohol; toluene; Product distribution / selectivity;

upstream raw materials:

3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzaldehyde

1-[(S)-1-(4-fluorophenyl)ethyl]piperidin-2-one

diethyl chlorophosphate

diethyl {1-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxopiperidin-3-yl}phosphonate

Downstream raw materials:

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one monotosylate

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one mono-L-(+)-tartrate

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one monofumarate

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one monomesylate

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