Table 1 Protons added in the complete molecular structure
From: Mat-CHN software for drug substance titrations in discovery and development
Entities (raw formula)––{Box3} and {Box5} | Nb of H per molecular structure | Nb of moles calculated | Nb of H atoms re-calculated |
|---|---|---|---|
Hydrogen chloride | 1 | 0.999954722 | 0.999954722 |
Water | 2 | 0.843357849 | 1.686715698 |
Benzene (C6H6) | 6 | 6.48355E−06 | 3.89013E−05 |
Des-Cl impurity (C25H26N8O4) | 26 | 0.006298725 | 0.163766841 |
Ethanol (C2H6O) | 6 | 2.74832E−05 | 0.000164899 |
Ammonium (NH4 +) | 4 | 0.256191268 | 1.024765072 |
Acetate (CH3COO −) | 3 | 0.25732162 | 0.77196486 |
Pentane (C5H12) | 12 | 5.70327E−06 | 6.84393E−05 |
Di-Cl impurity (C25H24N8O4Cl2) | 24 | 0.007755097 | 0.186122325 |
Para-toluene sulfonate (C7H7O3S −) | 7 | 0.012942471 | 0.090597299 |
Ethyl acetate (C4H8O2) | 8 | 0.000215556 | 0.00172445 |
Methylene chloride (CH2Cl2) | 2 | 6.7083E−05 | 0.000134166 |
Zinc fumarate (ZnC4H2O4) | 2 | 0.000141119 | 0.000282239 |
Total | 4.926299912 |