1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea

Base Information

• Chemical Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
• CAS No.: 426834-69-7
• Molecular Formula: C16H8Br2F6N6O
• Molecular Weight: 574.07
• European Community (EC) Number: 684-457-7
• ChEMBL ID: CHEMBL4303239
• DSSTox Substance ID: DTXSID30469888
• Nikkaji Number: J3.022.831F
• Wikidata: Q82297814
• Mol file: 426834-69-7.mol

Synonyms:1-(3,5-bis-trifluoromethylphenyl)-3-(2,4-dibromo-6-(1H-tetrazol-5-yl)phenyl)urea;NS5806

Chemical Property of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea

Chemical Property:

• PSA: 99.08000
• LogP: 6.15990
• Storage Temp.: 2-8°C
• Solubility.: DMSO: >30mg/mL
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 573.90100
• Heavy Atom Count: 31
• Complexity: 619

Purity/Quality:

98%,99%, ^*data from raw suppliers

NS 5806 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)F

Technology Process of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea

There total 3 articles about 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea 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: 20.0%

2,4-dibromo-6-(1H-tetrazol-5-yl)aniline (202341-04-6) + 3,5-ditrifluoromethylisocyanate (16588-74-2) → NS5806 (426834-69-7)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃; for 12h;

Reference yield:

anthranilic acid nitrile (1885-29-6) → NS5806 (426834-69-7)

Guidance literature:

Multi-step reaction with 3 steps

1: bromine; acetic acid / 5 h / 20 °C / Inert atmosphere

2: tetrabutyl ammonium fluoride; trimethylsilylazide / 2 h / 85 °C / Inert atmosphere

3: triethylamine / tetrahydrofuran / 12 h / 20 °C

With trimethylsilylazide; tetrabutyl ammonium fluoride; bromine; acetic acid; triethylamine; In tetrahydrofuran;

Reference yield:

3,5-dibromoanthranilonitrile (68385-95-5) → NS5806 (426834-69-7)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrabutyl ammonium fluoride; trimethylsilylazide / 2 h / 85 °C / Inert atmosphere

2: triethylamine / tetrahydrofuran / 12 h / 20 °C

With trimethylsilylazide; tetrabutyl ammonium fluoride; triethylamine; In tetrahydrofuran;

upstream raw materials:

2,4-dibromo-6-(1H-tetrazol-5-yl)aniline

3,5-ditrifluoromethylisocyanate

anthranilic acid nitrile

3,5-dibromoanthranilonitrile