Dabigatran etexilate mesylat

Compound Structure

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:

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