Ctep

Base Information

• Chemical Name: Ctep
• CAS No.: 871362-31-1
• Molecular Formula: C₁₉H₁₃ClF₃N₃O
• Molecular Weight: 391.78
• UNII: E3BWG5775S
• ChEMBL ID: CHEMBL3410223
• DSSTox Substance ID: DTXSID50469986
• Nikkaji Number: J3.343.177E
• Pharos Ligand ID: MCPJUYS1BDVZ
• Wikidata: Q5014559
• Wikipedia: CTEP
• Mol file: 871362-31-1.mol

Synonyms:2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine;CTEP cpd;RO 4956371;RO-4956371;RO4956371

Chemical Property of Ctep

Chemical Property:

• Boiling Point: 523.0±60.0 °C(Predicted)
• PKA: 5.01±0.70(Predicted)
• PSA: 39.94000
• Density: 1.30±0.1 g/cm3(Predicted)
• LogP: 4.83590
• Storage Temp.: 2-8°C
• Solubility.: insoluble in EtOH; insoluble in H2O; ≥19.6 mg/mL in DMSO
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 391.0699242
• Heavy Atom Count: 27
• Complexity: 568

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl

Technology Process of Ctep

There total 5 articles about Ctep 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: 27.0%

3-chloro-2-(2-chloropyridin-4-yl)-3-[2,5-dimethyl-1-(4-trifluoromethoxyphenyl)-1H-imidazol-4-yl]propenal → [3H]-CTEP (871362-31-1)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; water; at -15 - 5 ℃; for 1h;

DOI:10.1021/jm501642c

Reference yield:

2-(2-chloropyridin-4-yl)-1-[2,5-dimethyl-1-(4-trifluoromethoxyphenyl)-1H-imidazol-4-yl]ethanone → [3H]-CTEP (871362-31-1)

Guidance literature:

Multi-step reaction with 2 steps

1: dichloromethane / 1 h / 0 - 5 °C

2: potassium tert-butylate / tetrahydrofuran; water / 1 h / -15 - 5 °C

With potassium tert-butylate; In tetrahydrofuran; dichloromethane; water;

DOI:10.1021/jm501642c

Reference yield:

C13H13F3N2O4 → [3H]-CTEP (871362-31-1)

Guidance literature:

Multi-step reaction with 4 steps

1: toluene-4-sulfonic acid; palladium 10% on activated carbon; Triethyl orthoacetate; hydrogen / 20 °C / 750.08 Torr

2: potassium hexamethylsilazane / toluene / 1 h / 0 - 5 °C

3: dichloromethane / 1 h / 0 - 5 °C

4: potassium tert-butylate / tetrahydrofuran; water / 1 h / -15 - 5 °C

With palladium 10% on activated carbon; potassium tert-butylate; hydrogen; potassium hexamethylsilazane; toluene-4-sulfonic acid; Triethyl orthoacetate; In tetrahydrofuran; dichloromethane; water; toluene;

DOI:10.1021/jm501642c