Desethyl Pradaxa

Base Information

• Chemical Name: Desethyl Pradaxa
• CAS No.: 212321-78-3
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.68008
• DSSTox Substance ID: DTXSID00437796
• Mol file: 212321-78-3.mol

Synonyms:Desethyl Pradaxa;3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;SCHEMBL17087070;DTXSID00437796;CS-W004360;HY-W004360;MS-30608;3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

Chemical Property of Desethyl Pradaxa

Chemical Property:

• PKA: 4.17±0.10(Predicted)
• PSA: 165.03000
• Density: 1.29±0.1 g/cm3(Predicted)
• LogP: 5.89740
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Methanol
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 15
• Exact Mass: 599.28561731
• Heavy Atom Count: 44
• Complexity: 973

Purity/Quality:

97% ^*data from raw suppliers

Desethyl Dabigatran Etexilate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)N
• Isomeric SMILES: CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)\N
• Uses: A metabolite of Dabigatran Etexilate (D100150).

Technology Process of Desethyl Pradaxa

There total 13 articles about Desethyl Pradaxa 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: 99.4%

dabigatran etexilate (211915-06-9) → 3-[[[2-[[[4-[amino[[[(hexyloxy)carbonyl]amino]methyl]]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid (1415506-19-2,212321-78-3)

Guidance literature:

With water; potassium hydroxide; In ethanol; at 20 ℃; for 0.5h; Reagent/catalyst; Concentration;

Reference yield: 97.0%

dabigatran etexilate (211915-06-9) → BIBR 1087 (212321-78-3)

Guidance literature:

With sodium hydroxide;

Reference yield: 77.5%

dabigatran etexilate (211915-06-9) → 3-({2-[(4-{amino-[(E)-hexyloxycarbonylimino]methyl}-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)propionic acid (1415506-19-2,212321-78-3)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 20 ℃; for 5h;

DOI:10.1016/j.ejmech.2012.09.016

upstream raw materials:

dabigatran etexilate

3-({3-[2-(4-cyano-phenylamino)-acetylamino]-4-methylamino-benzoyl}-pyridin-2-yl-amino)-ethyl propanoate

dabigatran etexilate

(4-cyanophenyl)glycine

Downstream raw materials:

3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propionic acid

C₄₀H₄₇N₉O₅

3-({2-[(4-{amino-[(E)-hexyloxycarbonylimino]methyl}phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)propionic acid {2-methoxy-4-[(E)-2-methoxycarbonylvinyl]phenyl} ester

methyl-3-[[[2-[[[4-[amino[[[(hexyloxy)carbonyl]imino]methyl]]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionate