Dabigatran etexilate mesylate - ≥99% , CAS No.872728-81-9

CAS: 872728-81-9 Cat. No.: D304812 Molecular Weight: 723.86 EC Number: 828-727-6

GRADE & PURITY ≥99%

Synonyms

ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid | Dabigatran etexilate methanesulfonate | Dabigatran etexilate mesylate | s5960 | DTXSID20236248 | EX-A

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid | Dabigatran etexilate methanesulfonate | Dabigatran etexilate mesylate | s5960 | DTXSID20236248 | EX-A

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504766413
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766413
• Canonical Smiles: CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O
• IUPAC Name: ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
• InChIKey: XETBXHPXHHOLOE-UHFFFAOYSA-N
• INCHI: 1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
• Isomeric SMILES: CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N.CS(=O)(=O)O
• Alternate CAS: 593282-20-3
• Molecular Weight: 723.86
• Reaxy-Rn: 21807771
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21807771&ln=

Chemical and Physical Properties

• Solubility: ≥36.19 mg/mL in DMSO; insoluble in H2O; ≥45.8 mg/mL in EtOH with gentle warming
• Molecular Weight: 723.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 723.305 Da
• Monoisotopic Mass: 723.305 Da
• Topological Polar Surface Area: 217.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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