2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

Base Information

• Chemical Name: 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
• CAS No.: 475576-83-1
• Molecular Formula: C18H17BrN4O3
• Molecular Weight: 417.262
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID10436730
• ChEMBL ID: CHEMBL364477
• Mol file: 475576-83-1.mol

Synonyms:2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile;475576-83-1;CHEMBL364477;SCHEMBL1750454;DTXSID10436730;JXONINOYTKKXQQ-UHFFFAOYSA-N;4H-1-Benzopyran-3-carbonitrile, 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-, (4R)-;BDBM50475438;SB17203;BP-20468;2,7,8-triamino-4-(3-bromo-4,5-dimethoxy-phenyl)-3-cyano-4H-chromene;3-Cyano-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene;841277-66-5

Chemical Property of 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

Chemical Property:

• PSA: 129.54000
• LogP: 4.71158
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 416.04840
• Heavy Atom Count: 26
• Complexity: 607

Purity/Quality:

98%Min ^*data from raw suppliers

2,7,8-Triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=CC(=C1)C2C3=C(C(=C(C=C3)N)N)OC(=C2C#N)N)Br)OC

Technology Process of 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile

There total 4 articles about 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile 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: 82.0%

2,3-diaminophenol (59649-56-8) + malononitrile (109-77-3) → 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (475576-83-1)

Guidance literature:

5-bromoveratralaldehyde; malononitrile; With N,N-dimethylisopropyl amine; In ethanol; at 20 ℃; for 2h;

2,3-diaminophenol; In ethanol; at 20 ℃;

Reference yield: 76.0%

2,3-diaminophenol (59649-56-8) + 5-bromoveratralaldehyde (6948-30-7) + malononitrile (109-77-3) → 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (475576-83-1)

Guidance literature:

With piperidine; In ethanol; at 80 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.ejmech.2018.07.043

Reference yield:

2-Amino-3-nitrophenol (603-85-0) → 2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile (475576-83-1)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogen / 6 h / 20 °C

2: piperidine / ethanol / 16 h / 80 °C / Inert atmosphere

With piperidine; hydrogen; In ethanol;

DOI:10.1016/j.ejmech.2018.07.043

upstream raw materials:

2,3-diaminophenol

5-bromoveratralaldehyde

malononitrile

2-Amino-3-nitrophenol

Downstream raw materials:

Crolibulin

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