JTC-801 free base

Base Information

• Chemical Name: JTC-801 free base
• CAS No.: 244218-93-7
• Molecular Formula: C26H25N3O2
• Molecular Weight: 411.5
• UNII: BXU45ZH6LI
• DSSTox Substance ID: DTXSID301158085
• Nikkaji Number: J1.474.809A
• Wikipedia: JTC-801
• Wikidata: Q6109058
• Pharos Ligand ID: UK81TGQA36KT
• ChEMBL ID: CHEMBL140979
• Mol file: 244218-93-7.mol

Synonyms:JTC 801;JTC-801;JTC801;N-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide

Chemical Property of JTC-801 free base

Chemical Property:

• Melting Point: >300 °C(Solv: ethanol (64-17-5))
• Boiling Point: 580.9±50.0 °C(Predicted)
• PKA: 13.27±0.43(Predicted)
• Density: 1.240±0.06 g/cm3(Predicted)
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 411.19467705
• Heavy Atom Count: 31
• Complexity: 577

Purity/Quality:

98% ^*data from raw suppliers

JTC-801 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N

Technology Process of JTC-801 free base

There total 13 articles about JTC-801 free base 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: 42.0%

2-methyl-quinoline-4,6-diamine (5443-31-2) + 2-(4-ethyl-phenoxymethyl)-benzoyl chloride (1025889-11-5) → N-(4-amino-2-methylquinoline-6-yl)-2-((4-ethylphenoxy)methyl)benzamide (244218-93-7)

Guidance literature:

With pyridine; at 20 ℃; for 3h;

DOI:10.1016/j.ejmech.2004.09.009

Reference yield:

2-[(4-ethylphenoxy)methyl]benzoic acid (244219-99-6) → N-(4-amino-2-methylquinoline-6-yl)-2-((4-ethylphenoxy)methyl)benzamide (244218-93-7)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / 20 °C

2: 42 percent / pyridine / 3 h / 20 °C

With pyridine; thionyl chloride;

DOI:10.1016/j.ejmech.2004.09.009

Reference yield:

methyl 2-bromomethylbenzoate (2417-73-4) → N-(4-amino-2-methylquinoline-6-yl)-2-((4-ethylphenoxy)methyl)benzamide (244218-93-7)

Guidance literature:

Multi-step reaction with 4 steps

1: K₂CO₃ / dimethylformamide / 13 h / 100 °C

2: aq. NaOH / tetrahydrofuran; methanol / 24 h / Heating

3: oxalyl chloride; DMF / CH₂Cl₂ / 1 h / 20 °C

4: pyridine / 3 h / 20 °C

With pyridine; sodium hydroxide; oxalyl dichloride; potassium carbonate; N,N-dimethyl-formamide; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm0002073

upstream raw materials:

2-methyl-quinoline-4,6-diamine

2-(4-ethyl-phenoxymethyl)-benzoyl chloride

4-amino-2-methyl-6-nitroquinoline

5-nitroanthranilonitrile