1H-Benzimidazole-1-butanamine

Base Information

• Chemical Name: 1H-Benzimidazole-1-butanamine
• CAS No.: 79851-06-2
• Molecular Formula: C11H15N3
• Molecular Weight: 189.26
• DSSTox Substance ID: DTXSID50402616
• Wikidata: Q82206040
• Mol file: 79851-06-2.mol

Synonyms:1H-Benzimidazole-1-butanamine;79851-06-2;4-(Benzoimidazole-1-yl)-butylamine;4-(1H-benzimidazol-1-yl)butylamine;4-(benzimidazol-1-yl)butan-1-amine;SCHEMBL6851027;DTXSID50402616;BQUQDSMLBPJKLL-UHFFFAOYSA-N;4-(benzoimidazole-1-yl)butylamine;MFCD03093045;AKOS000157083;FT-0712743;EC-000.1385

Chemical Property of 1H-Benzimidazole-1-butanamine

Chemical Property:

• Vapor Pressure: 3.81E-05mmHg at 25°C
• Melting Point: 191-193 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.608
• Boiling Point: 352.6 °C at 760 mmHg
• PKA: 10.42±0.10(Predicted)
• Flash Point: 167 °C
• PSA: 43.84000
• Density: 1.14 g/cm³
• LogP: 2.47550
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 189.126597491
• Heavy Atom Count: 14
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

4-(BENZOIMIDAZOLE-1-YL)-BUTYLAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=CN2CCCCN

Technology Process of 1H-Benzimidazole-1-butanamine

There total 7 articles about 1H-Benzimidazole-1-butanamine 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: 85.89%

2-(4-benzoimidazol-1-yl-butyl)-isoindole-1,3-dione (164642-69-7) → 4-(1H-benzimidazol-1-yl)-butylamine (79851-06-2)

Guidance literature:

With hydrazine hydrate; In ethanol; at 20 ℃; for 1h;

Reference yield: 50.0%

1-(4-azidobutyl)-1H-benzo[d]imidazole → 4-(1H-benzimidazol-1-yl)-butylamine (79851-06-2)

Guidance literature:

With triphenylphosphine; In tetrahydrofuran; water; at 25 ℃; for 12h;

DOI:10.1016/j.bmcl.2020.127598

Reference yield:

benzoimidazole (51-17-2,79351-71-6) → 4-(1H-benzimidazol-1-yl)-butylamine (79851-06-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / dimethylformamide

2: aq. NH₂NH₂ / ethanol

With sodium hydride; hydrazine hydrate; In ethanol; N,N-dimethyl-formamide; 1: Alkylation / 2: hydrazinolysis;

DOI:10.1016/S0960-894X(99)00534-X

upstream raw materials:

2-(4-benzoimidazol-1-yl-butyl)-isoindole-1,3-dione

benzoimidazole

1-(4-bromobutyl)-1H-benzo[d]imidazole

Refernces

• 1、 Zhang, Bin,Liao, Liping,Wu, Fan,Zhang, Fengcai,Sun, Zhongya,Chen, Haijun,Luo, Cheng. "Synthesis and structure–activity relationship studies of LLY-507 analogues as SMYD2 inhibitors". . . Retrieved 2020/10/12.
• 2、 -. "Erythromycin derivatives". . . Retrieved 2008/06/13.