Timolol maleate

Compound Structure

CAS Number: 26921-17-5

Molecular Mass: 432.5 g/mol

Formula: C17H28N4O7S

Smiles: CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 278.3 - 1.34 [351]
1-Butanol 281.7 - 1.62 [351]
1-Butanol 284.8 - 1.81 [351]
1-Butanol 289.6 - 2.32 [351]
1-Butanol 303.2 - 3.51 [351]
1-Butanol 305.1 - 4.07 [351]
1-Butanol 309.1 - 4.751 [351]
1-Butanol 316.3 - 6.664 [351]
1-Butanol 321.4 - 8.2 [351]
1-Butanol 328.7 - 11.49 [351]
Acetone 281.1 - 2.877 [351]
Acetone 288.3 - 3.32 [351]
Acetone 292.8 - 3.83 [351]
Acetone 301.9 - 5.18 [351]
Acetone 313.3 - 6.922 [351]
Acetone 323.1 - 9.361 [351]
Ethanol 280.1 - 7.903 [351]
Ethanol 285.0 - 8.99 [351]
Ethanol 290.8 - 10.79 [351]
Ethanol 302.3 - 15.96 [351]
Ethanol 312.8 - 23.2 [351]
Ethanol 322.7 - 33.93 [351]
Ethanol 329.8 - 46.38 [351]
Isopropanol 279.5 - 0.746 [351]
Isopropanol 282.9 - 0.801 [351]
Isopropanol 290.9 - 1.02 [351]
Isopropanol 293.6 - 1.41 [351]
Isopropanol 298.8 - 2.08 [351]
Isopropanol 313.7 - 3.3 [351]
Isopropanol 321.7 - 5.315 [351]
Isopropanol 330.1 - 7.764 [351]
Water 286.0 - 59.04 [351]
Water 293.1 - 66.57 [351]
Water 300.5 - 76.45 [351]
Water 305.0 - 84.22 [351]
Water 313.9 - 107.1 [351]
Water 320.8 - 136.2 [351]
Water 325.8 - 165.1 [351]
Water 327.2 - 176.0 [351]

Molecule 3D descriptors

Descriptor Value
PMI1 1048.8323
PMI2 5039.2462
PMI3 5543.0222
NPR1 0.1892
NPR2 0.9091
RadiusOfGyration 3.6669
InertialShapeFactor 0.0009
Eccentricity 0.9819
Asphericity 0.5378
SpherocityIndex 0.2024
PBF 0.8725