1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide

Base Information

Chemical Name:1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide
CAS No.:212321-83-0
Molecular Formula:C₂₆H₂₅FN₆O₃
Molecular Weight:488.521
Hs Code.:
ChEMBL ID:CHEMBL3740439
DSSTox Substance ID:DTXSID201105621

1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide

Synonyms:CHEMBL3740439;SCHEMBL506575;SANPYTGQVXVJIF-UHFFFAOYSA-N;DTXSID201105621;BDBM50500085;1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide;212321-83-0;1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)-amide;N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(3-fluorophenyl)-I(2)-alanine

Suppliers and Price of 1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide

Chemical Property:

XLogP3:2.5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:9
Exact Mass:488.19721684
Heavy Atom Count:36
Complexity:792

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC(=CC=C3)F)N=C1CNC4=CC=C(C=C4)C(=N)N

Technology Process of 1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide

There total 12 articles about 1-Methyl-2-[N-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-hydroxycarbonylethyl)amide 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: 99.0%

: 767270-91-7
ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoate

: 212321-83-0
3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid

Guidance literature:: With sodium hydroxide; In ethanol; water; at 30 ℃; for 2h;
DOI:10.1007/s13738-015-0743-4

Reference yield: 97.0%

: 212321-80-7
1-methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-ethoxycarbonylethyl)-amide-hydrochloride

: 212321-83-0
3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid

Guidance literature:: With sodium hydroxide;

Reference yield:

: 96-99-1
4-chloro-3-nitrobenzoate

: 212321-83-0
3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid

Guidance literature:: Multi-step reaction with 9 steps

1.1: water / 5 h / 80 °C

2.1: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 30 °C

3.1: triethylamine / dichloromethane / 5 h / 30 °C

4.1: zinc; ammonium chloride / water; tetrahydrofuran / 80 °C / Inert atmosphere

5.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / tetrahydrofuran; N,N-dimethyl-formamide / 0.58 h / Cooling with ice

5.2: 30 °C

6.1: acetic acid / 120 °C

7.1: triethylamine; hydroxylamine hydrochloride / ethanol / 80 °C

8.1: acetic acid; 5%-palladium/activated carbon; ammonium formate / 120 °C / Inert atmosphere

9.1: sodium hydroxide / water; ethanol / 2 h / 30 °C

With thionyl chloride; 5%-palladium/activated carbon; hydroxylamine hydrochloride; ammonium formate; ammonium chloride; benzotriazol-1-ol; acetic acid; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; N,N-dimethyl-formamide; sodium hydroxide; zinc; In tetrahydrofuran; ethanol; dichloromethane; water; N,N-dimethyl-formamide;
DOI:10.1007/s13738-015-0743-4