beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid

Base Information

• Chemical Name: beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid
• CAS No.: 141245-91-2
• Molecular Formula: C₂₁H₂₄N₂O₅
• Molecular Weight: 384.432
• DSSTox Substance ID: DTXSID60931043
• Nikkaji Number: J468.861I
• Mol file: 141245-91-2.mol

Synonyms:BRN 4886380;beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid;1H-Benzimidazole-1-propanoic acid, beta-methyl-2-((3,4,5-trimethoxyphenyl)methyl)-;141245-91-2;DTXSID60931043;LS-33146;3-[2-[3,4,5-Trimethoxybenzyl]-1H-benzimidazol-1-yl]butanoic acid;3-{2-[(3,4,5-Trimethoxyphenyl)methyl]-1H-benzimidazol-1-yl}butanoic acid

Chemical Property of beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid

Chemical Property:

• Vapor Pressure: 3.19E-15mmHg at 25°C
• Boiling Point: 599.5°C at 760 mmHg
• Flash Point: 316.4°C
• Density: 1.23g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 384.16852187
• Heavy Atom Count: 28
• Complexity: 505

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)N1C2=CC=CC=C2N=C1CC3=CC(=C(C(=C3)OC)OC)OC

Technology Process of beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid

There total 4 articles about beta-Methyl-2-((3,4,5-trimethoxyphenyl)methyl)-1H-benzimidazole-1-propanoic acid 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: 83.0%

Ethyl 3,4,5-Trimethoxyphenylacetimidate Hydrochloride (93270-42-9) + 3-<(2-Amino)anilino>butanoic acid (141246-13-1) → 3-[2-(3,4,5-Trimethoxy-benzyl)-benzoimidazol-1-yl]-butyric acid (141245-91-2)

Guidance literature:

In methanol; for 1h; Ambient temperature;

Reference yield:

3-<(2-Nitro)anilino>butanoic acid (56636-91-0) → 3-[2-(3,4,5-Trimethoxy-benzyl)-benzoimidazol-1-yl]-butyric acid (141245-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / H₂ / 10percent Pd/C / ethanol / 2 h / 1520 Torr

2: 83 percent / methanol / 1 h / Ambient temperature

With hydrogen; palladium on activated charcoal; In methanol; ethanol;

Reference yield:

ortho-nitrofluorobenzene (1493-27-2,127723-77-7) → 3-[2-(3,4,5-Trimethoxy-benzyl)-benzoimidazol-1-yl]-butyric acid (141245-91-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 74 percent / NEt₃ / various solvent(s) / 24 h / Heating

2: 84 percent / H₂ / 10percent Pd/C / ethanol / 2 h / 1520 Torr

3: 83 percent / methanol / 1 h / Ambient temperature

With hydrogen; triethylamine; palladium on activated charcoal; In methanol; ethanol;

upstream raw materials:

Ethyl 3,4,5-Trimethoxyphenylacetimidate Hydrochloride

3-<(2-Amino)anilino>butanoic acid

3-<(2-Nitro)anilino>butanoic acid

2-(3,4,5-trimethoxyphenyl)acetonitrile