1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone

Base Information

• Chemical Name: 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone
• CAS No.: 758679-97-9
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.636
• European Community (EC) Number: 804-713-5
• UNII: Z744D8S6JG
• DSSTox Substance ID: DTXSID30386304
• Nikkaji Number: J3.287.076G
• Wikidata: Q27164783
• ChEMBL ID: CHEMBL374350
• Mol file: 758679-97-9.mol

Synonyms:1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-((3-hydroxypropyl)amino)-5,6-dimethyl-1H-benzo(d)imidazol-1-yl)ethanone;CID 2858522;CID-2858522;CID2858522

Chemical Property of 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone

Chemical Property:

• Boiling Point: 618.9±65.0 °C(Predicted)
• PKA: 8.46±0.40(Predicted)
• PSA: 90.61000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 5.05280
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble2mg/mL, clear (warmed)
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 465.29914211
• Heavy Atom Count: 34
• Complexity: 661

Purity/Quality:

97% ^*data from raw suppliers

CID 2858522 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C
• Uses: 1-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-[2-[(3-hydroxypropyl)amino]-5,6-dimethyl-1H-benzimidazol-1-yl]-ethanone is a selective benzimidazole inhibitor of the antigen receptor-mediated NF-κB activation pathway.

Technology Process of 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone

There total 9 articles about 1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-(2-(3-hydroxypropylamino)-5,6-dimethyl-1H-benzo[d]imidazol-1-yl)ethanone 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: 78.0%

2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone (14386-64-2) + 3-((5,6-dimethyl-1H-benzo[d]imidazol-2-yl)amino)propan-1-ol (301163-47-3) → AJW-200 (758679-97-9)

Guidance literature:

With sodium hydrogencarbonate; In methanol; at 23 ℃; for 72h;

DOI:10.1021/jm1000248

Reference yield: 63.0%

2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone (14386-64-2) + 3-((5,6-dimethyl-1H-benzo[d]imidazol-2-yl)amino)propan-1-ol (301163-47-3) → AJW-200 (758679-97-9) + C28H37N3O2 (1224437-04-0)

Guidance literature:

In butan-1-ol; at 115 ℃; for 15h;

DOI:10.1021/jm1000248

Reference yield:

2-bromo-5,6-dimethyl-1H-benzo[d]imidazole (1189164-12-2) → AJW-200 (758679-97-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 0.5 h / 180 °C / Microwave irradiation

2: sodium hydrogencarbonate / methanol / 72 h / 23 °C

With sodium hydrogencarbonate; In methanol;

DOI:10.3762/bjoc.9.103

upstream raw materials:

2-bromo-1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone

3-((5,6-dimethyl-1H-benzo[d]imidazol-2-yl)amino)propan-1-ol

C₂₅H₃₁BrN₂O₂

propan-1-ol-3-amine

Downstream raw materials:

3-((1-(2-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-oxoethyl)-5,6-dimethyl-1H-benzo[d]imidazol-2-yl)amino)propyl hept-6-ynoate

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