CID 10702553

Base Information

• Chemical Name: CID 10702553
• CAS No.: 220353-22-0
• Molecular Formula: C₆H₅F₂NO*ClH
• Molecular Weight: 181.57
• Hs Code.: 2922299090
• Mol file: 220353-22-0.mol

Synonyms:

Chemical Property of CID 10702553

Chemical Property:

• Vapor Pressure: 0.0299mmHg at 25°C
• Boiling Point: 237oC at 760 mmHg
• Flash Point: 97.1oC
• PSA: 46.25000
• LogP: 2.63580
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 181.0105978
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

98%min ^*data from raw suppliers

4-Amino-2,6-difluorophenolHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)O)F)[NH3+].[Cl-]
• Uses: 4-Amino-2,6-difluorophenol, HCl

Technology Process of CID 10702553

There total 2 articles about CID 10702553 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: 91.0%

2,6-Difluoro-4-nitrophenol (658-07-1) → 4-amino-2,6-difluorophenol hydrochloride (220353-22-0)

Guidance literature:

2,6-Difluoro-4-nitrophenol; With hydrogen; palladium 10% on activated carbon; In ethanol; for 1.5h; under 760.051 Torr;

With hydrogenchloride; In ethanol; water; at 0 ℃;

Reference yield:

3,4,5-trifluoronitrobenzene (66684-58-0) → 4-amino-2,6-difluorophenol hydrochloride (220353-22-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium hydroxide / tert-butyl alcohol / 16 h / 80 °C / Inert atmosphere

2.1: palladium 10% on activated carbon; hydrogen / methanol; water / 17 h / 20 - 45 °C / 775.74 Torr / Inert atmosphere

2.2: 0.25 h / 0 - 20 °C / Inert atmosphere

With palladium 10% on activated carbon; hydrogen; potassium hydroxide; In methanol; water; tert-butyl alcohol;

Reference yield:

4-amino-2,6-difluorophenol hydrochloride (220353-22-0) → N-[3,5-difluoro-4-({3-[1-(trifluoromethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-yl}oxy)phenyl]-N'-{[1-(hydroxymethyl)cyclobutyl]methyl}thiourea

Guidance literature:

Multi-step reaction with 5 steps

1: potassium carbonate / dimethyl sulfoxide / 16 h / 50 °C / Inert atmosphere

2: palladium 10% on activated carbon; triethylamine / tetrahydrofuran; water / 36 h / 45 °C / 775.74 Torr / Inert atmosphere

3: pyridine / tetrahydrofuran / 1 h / 0 °C

4: N,N-dimethyl-formamide / 2 h / 60 °C

5: trifluoroacetic acid / dichloromethane / 20 °C / Inert atmosphere

With pyridine; palladium 10% on activated carbon; potassium carbonate; triethylamine; trifluoroacetic acid; In tetrahydrofuran; dichloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide;

upstream raw materials:

2,6-Difluoro-4-nitrophenol

3,4,5-trifluoronitrobenzene

Refernces

• 1、 -. "HETEROARYLOXY-SUBSTITUTED PHENYLAMINOPYRIMIDINES AS RHO-KINASE INHIBITORS". Page/Page column 78. . Retrieved 2010/02/06.