Chloroquine diphosphate

Compound Structure

CAS Number: 50-63-5

Molecular Mass: 515.9 g/mol

Formula: C18H32ClN3O8P2

Smiles: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Propanol 273.15 - 0.0138 [137]
1-Propanol 278.15 - 0.01793 [137]
1-Propanol 283.15 - 0.02342 [137]
1-Propanol 288.15 - 0.0296 [137]
1-Propanol 293.15 - 0.03683 [137]
1-Propanol 298.15 - 0.04441 [137]
1-Propanol 303.15 - 0.05376 [137]
1-Propanol 308.15 - 0.06476 [137]
1-Propanol 313.15 - 0.0779 [137]
Acetone 298.2 - 0.0293 [138]
Acetone 303.2 - 0.0319 [138]
Acetone 308.2 - 0.035 [138]
Acetone 313.2 - 0.0395 [138]
Acetone 318.2 - 0.0453 [138]
Acetone 323.2 - 0.0577 [138]
Acetone 328.1 - 0.07264 [138]
Acetonitrile 299.2 - 0.0234 [138]
Acetonitrile 303.2 - 0.0242 [138]
Acetonitrile 308.2 - 0.025 [138]
Acetonitrile 313.2 - 0.0258 [138]
Acetonitrile 318.2 - 0.0266 [138]
Acetonitrile 323.2 - 0.028 [138]
Acetonitrile 328.3 - 0.03075 [138]
Acetonitrile 333.3 - 0.0334 [138]
Dimethylformamide 273.15 - 0.0382 [137]
Dimethylformamide 278.15 - 0.05242 [137]
Dimethylformamide 283.15 - 0.0692 [137]
Dimethylformamide 288.15 - 0.0889 [137]
Dimethylformamide 293.15 - 0.1104 [137]
Dimethylformamide 298.15 - 0.1377 [137]
Dimethylformamide 303.15 - 0.1681 [137]
Dimethylformamide 308.15 - 0.2056 [137]
Dimethylformamide 313.15 - 0.248 [137]
Ethanol 273.15 - 0.03452 [137]
Ethanol 278.15 - 0.04458 [137]
Ethanol 283.15 - 0.05931 [137]
Ethanol 288.15 - 0.07756 [137]
Ethanol 293.15 - 0.09779 [137]
Ethanol 298.15 - 0.1217 [137]
Ethanol 298.2 - 0.1706 [138]
Ethanol 303.1 - 0.181 [138]
Ethanol 303.15 - 0.1473 [137]
Ethanol 308.15 - 0.1767 [137]
Ethanol 308.2 - 0.1982 [138]
Ethanol 313.1 - 0.217 [138]
Ethanol 313.15 - 0.2098 [137]
Ethanol 318.2 - 0.2347 [138]
Ethanol 323.2 - 0.26 [138]
Ethanol 328.1 - 0.2915 [138]
Ethanol 333.2 - 0.3093 [138]
Isopropanol 273.15 - 0.0074 [137]
Isopropanol 278.15 - 0.0103 [137]
Isopropanol 283.15 - 0.01384 [137]
Isopropanol 288.15 - 0.01817 [137]
Isopropanol 293.15 - 0.02313 [137]
Isopropanol 298.15 - 0.0295 [137]
Isopropanol 303.15 - 0.03688 [137]
Isopropanol 308.15 - 0.04531 [137]
Isopropanol 313.15 - 0.0541 [137]
Tetrahydrofuran 298.2 - 0.1975 [138]
Tetrahydrofuran 303.1 - 0.249 [138]
Tetrahydrofuran 308.1 - 0.3047 [138]
Tetrahydrofuran 313.1 - 0.3579 [138]
Tetrahydrofuran 318.0 - 0.4067 [138]
Tetrahydrofuran 323.2 - 0.4504 [138]
Tetrahydrofuran 328.2 - 0.4785 [138]
Tetrahydrofuran 333.2 - 0.5001 [138]
Water 298.2 - 254.8 [138]
Water 303.2 - 285.9 [138]
Water 308.2 - 322.5 [138]
Water 313.2 - 374.6 [138]
Water 318.1 - 462.5 [138]
Water 323.2 - 569.7 [138]
Water 328.3 - 714.1 [138]
Water 333.3 - 853.1 [138]

Molecule 3D descriptors

Descriptor Value
PMI1 943.9345
PMI2 7293.6482
PMI3 7656.1811
NPR1 0.1233
NPR2 0.9526
RadiusOfGyration 3.9249
InertialShapeFactor 0.0010
Eccentricity 0.9924
Asphericity 0.6770
SpherocityIndex 0.1687
PBF 0.7361