N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-Alanine Methyl Ester

CAS: 211915-00-3

Ref. TR-H298158

Product Information

• Name: N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-Alanine Methyl Ester
• Synonyms: DaBigatran Impurity F

Description

Applications N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-β-Alanine Methyl Ester was used in preparation of thrombin inhibitors. It was also used to analyze and reduce potential impurities in dabigatra etexilate mesylate processes.
References Hauel, N., et al.: PCT Int. Appl. (1998), WO 9837075 A1 19980827; Hauel, N., et al.: Ger. Offen. (1998), DE 19706229 A1 19980820; Pantovic, J., et al: J. Pharm. Biomed. Anal., 111, 7 (2015); Zheng, Y., et al.: Org. Process Res. Dev., 18, 744 (2014)

• Brand: TRC

Chemical properties

• Molecular weight: 613.71
• Formula: C₃₃H₃₉N₇O₅
• Color/Form: Neat
• InChI: InChI=1S/C33H39N7O5/c1-4-5-6-9-20-45-33(43)38-31(34)23-11-14-25(15-12-23)36-22-29-37-26-21-24(13-16-27(26)39(29)2)32(42)40(19-17-30(41)44-3)28-10-7-8-18-35-28/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43)
• InChI key: InChIKey=JYCBMCKZNSEICQ-UHFFFAOYSA-N
• SMILES: CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1