5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide

Base Information

• Chemical Name: 5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
• CAS No.: 681281-88-9
• Molecular Formula: C₃₁H₂₇N₄S*I
• Molecular Weight: 614.553
• European Community (EC) Number: 636-180-8
• ChEMBL ID: CHEMBL461579
• Mol file: 681281-88-9.mol

Synonyms:5233705 compound;Akt inhibitor IV;AKTIV compound

Chemical Property of 5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide

Chemical Property:

• Appearance/Colour: orange powder
• PSA: 53.18000
• LogP: 4.32570
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥10 mg/mL
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 614.10012
• Heavy Atom Count: 37
• Complexity: 732

Purity/Quality:

98%Min ^*data from raw suppliers

Akt Inhibitor IV ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)C=CN(C)C6=CC=CC=C6.[I-]
• Isomeric SMILES: CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)/C=C/N(C)C6=CC=CC=C6.[I-]

Technology Process of 5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide

There total 9 articles about 5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide 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: 88.0%

[(E)-2-(5-benzothiazol-2-yl-1-phenyl-1H-benzoimidazol-2-yl)ethenyl]methyl phenylamine (1268527-46-3) + ethyl iodide (75-03-6) → Akt inhibitor IV (681281-88-9,959841-49-7)

Guidance literature:

at 75 ℃; for 24h; Inert atmosphere;

DOI:10.1021/jm100912b

Reference yield:

(4-benzothiazol-2-yl-2-nitrophenyl)phenylamine (1268527-43-0) → Akt inhibitor IV (681281-88-9,959841-49-7)

Guidance literature:

Multi-step reaction with 4 steps

1: palladium 10% on activated carbon; hydrazine / ethanol / 0.5 h / 80 °C / Inert atmosphere

2: zirconium(IV) chloride / ethanol / 0.5 h / 80 °C / Inert atmosphere

3: manganese(IV) oxide / 0.08 h / 22 °C / Inert atmosphere

4: 24 h / 75 °C / Inert atmosphere

With manganese(IV) oxide; palladium 10% on activated carbon; zirconium(IV) chloride; hydrazine; In ethanol;

DOI:10.1021/jm100912b

Reference yield:

4-benzothiazol-2-yl-N1-phenylbenzene-1,2-diamine (1268527-45-2) → Akt inhibitor IV (681281-88-9,959841-49-7)

Guidance literature:

Multi-step reaction with 3 steps

1: zirconium(IV) chloride / ethanol / 0.5 h / 80 °C / Inert atmosphere

2: manganese(IV) oxide / 0.08 h / 22 °C / Inert atmosphere

3: 24 h / 75 °C / Inert atmosphere

With manganese(IV) oxide; zirconium(IV) chloride; In ethanol;

DOI:10.1021/jm100912b

upstream raw materials:

[(E)-2-(5-benzothiazol-2-yl-1-phenyl-1H-benzoimidazol-2-yl)ethenyl]methyl phenylamine

ethyl iodide

(4-benzothiazol-2-yl-2-nitrophenyl)phenylamine

4-benzothiazol-2-yl-N¹-phenylbenzene-1,2-diamine

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