Dabigatran

Dabigatran Basic information

Product Name:	Dabigatran
Synonyms:	3-[[2-[[(4-carbaMiMidoylphenyl)aMino]Methyl]-1-Met;BIBR 953(Dabigatran);N-[[2-[[[4-(AMinoiMinoMethyl)phenyl]aMino]Methyl]-1-Methyl-1H-benzo[d]iMidazol-5-yl]carbonyl]-N-pyridin-2-yl-beta-alanine;N-[(2-{[(4-carbaMiMidoylphenyl)aMino]Methyl}-1-Methyl-1HbenziMidazol- 5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine;BIBR 953 (Dabigatran, Pradaxa);3-[[2-[[(4-carbaMiMidoylphenyl)aMino]Methyl]-1-Methyl-benzoiMidazole-5-carbonyl]-pyridin-2-yl-aMino];BIB-953;BIBR 953ZW
CAS:	211914-51-1
MF:	C25H25N7O3
MW:	471.51
EINECS:
Product Categories:	Inhibitor;Intermediates & Fine Chemicals;Nucleotides;Pharmaceuticals;benzimidazol;Dabigatran impurity;Aromatics;Bases & Related Reagents;Heterocycles;Inhibitors;Other APIs
Mol File:	211914-51-1.mol

Dabigatran Chemical Properties

Melting point	268-272°C
Boiling point	797.1±70.0 °C(Predicted)
density	1.38±0.1 g/cm3(Predicted)
storage temp.	Keep in dark place,Inert atmosphere,Room temperature
solubility	Aqueous Acid
form	Solid
pka	4.17±0.10(Predicted)
color	White to Brown

Safety Information

Hazardous Substances Data

211914-51-1(Hazardous Substances Data)

MSDS Information

Dabigatran Usage And Synthesis

Chemical Properties	Tan Solid
Uses	Nonpeptide, direct thrombin inhibitor. Antithrombotic.
Uses	BIBR 953 (Dabigatran, Pradaxa) is potent nonpeptide thrombin inhibitor with an IC50 of 9.3 nM
Definition	ChEBI: An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-b ta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism.
Biological Activity	bibr 953 is a potent, reversible, and direct inhibitor of thrombin with ic50 value of 9.3nm [1].bibr 953 shows a favorable selectivity profile and strong activity in vitro with a ki value of 4.5nm. it also exhibits the best activity profile in vivo following administration to rats. bibr 953 is designed to be converted into an orally active prodrug bibr 1048 due to its highly polar, zwitterionic nature and poor oral absorption. bibr 953 inhibits thrombin in a competitive fashion. this inhibition is rapid and reversible. bibr 953 inhibits both clot-bound and free thrombin. bibr 953 is demonstrated to have an anticoagulant efficacy both in vitro and ex vivo. since thrombin can affect cell behavior and response in various tissue types via par signaling, bibr 953 is found to be beneficial in many diseases including inflammation, infection, fibrosis and cancer.
target	thrombin
references	[1] hauel nh, nar h, priepke h, ries u, stassen jm, wienen w. structure-based design of novel potent nonpeptide thrombin inhibitors. j med chem. 2002 apr 25;45(9):1757-66. [2] van ryn j, goss a, hauel n, wienen w, priepke h, nar h, clemens a. the discovery of dabigatran etexilate. front pharmacol. 2013 feb 12;4:12.

Dabigatran Preparation Products And Raw materials

4-methoxy-N-methyl-3-nitrobenzamide N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester hydrochloride Dabigatran iMpurity K 3-[(3-AMINO-4-METHYLAMINO-BENZOYL)-PYRIDIN-2-YL-AMINO]-PROPIONIC ACID ETHYL ESTER Dabigatran iMpurity D Des-(N-2-pyridyl-β-alanine Ethyl Ester) Dabigatran Etexilate 5-Ethyl Carboxylate (Dabigatran IMpurity) N-(4-CYANO-PHENYL)-GLYCINE Dabigatran iMpurity L Dabigatran Impurity 8 Dabigatran etexilate 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester Dabigatran Impurity p methyl 3-(2-(((4-(N-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate Rivaroxaban Dabigatran iMpurity J Dabigatran 1H-BENZIMIDAZOLE-5-CARBOXAMIDE 5-BENZIMIDAZOLECARBOXAMIDE, 2-METHYL-

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