Dabigatran etexilate mesylat
CAS Number: 872728-81-9
Molecular Mass: 723.8 g/mol
Formula: C35H45N7O8S
Smiles: CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.CS(=O)(=O)O
Synonymes:
Dabigatran etexilate mesylat, Dabigatran etexilate mesylate, 872728-81-9, Dabigatran etexilate mesilate, Pradaxa, BIBR 1048 MS, SC7NUW5IIT, Dabigatran etexilate methanesulfonate, BIBR 1048MS, BIBR-1048-MS, PRADAXA (DABIGATRAN ETEXILATE MESYLATE), Ethyl 3-(((2-(((4-(((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate, methanesulfonate, beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester, methanesulfonate, 593282-20-3, CHEBI:70743, DTXSID20236248, RefChem:54925, DTXCID20158739, Beta-alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl) phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-,ethyl ester, methanesulfonate, Pradaxa mesylate, Dabigatran etexilate (mesylate), Dabigatran etexilate mesylate [USAN], Dabigatran etexilate mesylate (USAN), UNII-SC7NUW5IIT, orb1302061, SCHEMBL1268805, CHEMBL1615369, SCHEMBL28563773, SCHEMBL29354679, SCHEMBL30487097, GLXC-08118, HMS5087O09, HY-10274AR, [14C]-Dabigatran etexilate mesylate, EBC-12905, HY-10274A, AKOS015951091, CS-1398, FD20773, SB19226, AC-26434, DABIGATRAN ETEXILATE (AS MESILATE), Dabigatran etexilate (mesylate) (Standard), DB-072628, Dabigatran etexilate mesilate [EP monograph], DABIGATRAN ETEXILATE MESILATE [MART.], (Z)-ethyl 3-(2-(((4-(N'-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate methanesulfonate, DABIGATRAN ETEXILATE MESILATE [WHO-DD], D07082, DABIGATRAN ETEXILATE MESILATE [EMA EPAR], DABIGATRAN ETEXILATE MESYLATE [ORANGE BOOK], EN300-20384744, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]iminomethy, Q27139056, Dabigatran Etexilate Mesylate Working Standard (Secondary Reference Standard), .BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE, .BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULFONATE (1:1), .BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE, .BETA.-ALANINE, N-((2-(((4-((((HEXYLOXY)CARBONYL)AMINO)IMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-, ETHYL ESTER, METHANESULPHONATE (1:1), BIBR 1048, BIBR-1048, Prazaxa, ethyl 3-(2-(((4-(N-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate methanesulfonate, ETHYL 3-(((2-(((4-(((HEXYLOXY)CARBONYL)CARBAMIMIDOYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)(PYRIDIN-2-YL)AMINO)PROPANOATE, METHANESULPHONATE, ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate, methanesulfonic acid, ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate, methanesulfonic acid, ethyl 3-{1-[2-({[4-({[(hexyloxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoate, methanesulfonic acid, N-[[2-[[[4-[[[(Hexyloxy)carbonyl]aMino]iMinoMethyl]phenyl]aMino]Methyl]-1-Methyl-1H-benziMidazol-5-y, N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-b-alan ine ethyl ester methanesulfonate
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Dimethylacetamide | 287.37 | - | 183.4 | [94] |
| Dimethylacetamide | 292.2 | - | 193.2 | [94] |
| Dimethylacetamide | 297.95 | - | 211.0 | [94] |
| Dimethylacetamide | 303.97 | - | 226.9 | [94] |
| Dimethylacetamide | 308.88 | - | 247.0 | [94] |
| Dimethylacetamide | 313.59 | - | 268.0 | [94] |
| Dimethylacetamide | 318.4 | - | 294.5 | [94] |
| Dimethylacetamide | 323.39 | - | 318.5 | [94] |
| Dimethylformamide | 287.37 | - | 209.6 | [94] |
| Dimethylformamide | 292.2 | - | 220.4 | [94] |
| Dimethylformamide | 297.95 | - | 235.8 | [94] |
| Dimethylformamide | 303.97 | - | 256.9 | [94] |
| Dimethylformamide | 308.88 | - | 280.0 | [94] |
| Dimethylformamide | 313.59 | - | 302.2 | [94] |
| Dimethylformamide | 318.4 | - | 332.0 | [94] |
| Dimethylformamide | 323.39 | - | 364.6 | [94] |
| Ethanol | 287.37 | - | 11.5 | [94] |
| Ethanol | 292.2 | - | 14.42 | [94] |
| Ethanol | 297.95 | - | 18.91 | [94] |
| Ethanol | 303.97 | - | 25.55 | [94] |
| Ethanol | 308.88 | - | 32.63 | [94] |
| Ethanol | 313.59 | - | 41.73 | [94] |
| Ethanol | 318.4 | - | 55.48 | [94] |
| Ethanol | 323.39 | - | 75.53 | [94] |
| Ethylene Glycol | 287.37 | - | 55.61 | [94] |
| Ethylene Glycol | 292.2 | - | 68.42 | [94] |
| Ethylene Glycol | 297.95 | - | 80.61 | [94] |
| Ethylene Glycol | 303.97 | - | 102.1 | [94] |
| Ethylene Glycol | 308.88 | - | 124.7 | [94] |
| Ethylene Glycol | 313.59 | - | 145.1 | [94] |
| Ethylene Glycol | 318.4 | - | 185.3 | [94] |
| Ethylene Glycol | 323.39 | - | 232.1 | [94] |
| Methanol | 287.37 | - | 288.8 | [94] |
| Methanol | 292.2 | - | 328.0 | [94] |
| Methanol | 297.95 | - | 407.1 | [94] |
| Methanol | 303.97 | - | 496.9 | [94] |
| Methanol | 308.88 | - | 603.9 | [94] |
| Methanol | 313.59 | - | 705.5 | [94] |
| Methanol | 318.4 | - | 856.5 | [94] |
| Methanol | 323.39 | - | 1000.0 | [94] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 5719.0069 |
| PMI2 | 27759.7524 |
| PMI3 | 29026.9118 |
| NPR1 | 0.1970 |
| NPR2 | 0.9563 |
| RadiusOfGyration | 6.5708 |
| InertialShapeFactor | 0.0002 |
| Eccentricity | 0.9804 |
| Asphericity | 0.5276 |
| SpherocityIndex | 0.2187 |
| PBF | 1.5193 |