Theophylline

Compound Structure

CAS Number: 58-55-9

Molecular Mass: 180.16 g/mol

Formula: C7H8N4O2

Smiles: Cn1c(=O)c2[nH]cnc2n(C)c1=O

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Octanol 322.3 - 1.1 [81]
1-Octanol 327.2 - 1.44 [81]
1-Octanol 330.2 - 1.88 [81]
1-Octanol 336.7 - 2.75 [81]
1-Octanol 337.5 - 2.97 [81]
1-Octanol 343.8 - 4.93 [81]
1-Octanol 352.1 - 6.86 [81]
1-Octanol 355.3 - 7.5 [81]
1-Octanol 364.5 - 8.6 [81]
1-Propanol 288.01 - 2.211 [82]
1-Propanol 297.95 - 3.26 [82]
1-Propanol 308.01 - 4.841 [82]
1-Propanol 318.11 - 7.38 [82]
1-Propanol 328.09 - 9.88 [82]
Acetone 288.02 - 1.649 [82]
Acetone 298.15 - 2.27 [82]
Acetone 308.15 - 2.981 [82]
Acetone 318.15 - 3.484 [82]
Acetone 328.1 - 4.201 [82]
Ethanol 288.01 - 2.5 [82]
Ethanol 297.95 - 3.567 [82]
Ethanol 308.01 - 5.263 [82]
Ethanol 309.4 - 2.4 [81]
Ethanol 313.0 - 3.93 [81]
Ethanol 318.11 - 7.648 [82]
Ethanol 318.6 - 6.0 [81]
Ethanol 321.3 - 8.1 [81]
Ethanol 325.2 - 10.8 [81]
Ethanol 328.09 - 9.505 [82]
Ethanol 332.8 - 15.0 [81]
Ethanol 340.1 - 24.5 [81]
Ethanol 345.3 - 36.23 [81]
Ethyl acetate 288.02 - 0.9313 [82]
Ethyl acetate 298.15 - 1.232 [82]
Ethyl acetate 308.15 - 1.627 [82]
Ethyl acetate 318.15 - 1.96 [82]
Ethyl acetate 328.1 - 2.472 [82]
Methanol 288.06 - 3.45 [82]
Methanol 298.16 - 6.065 [82]
Methanol 308.16 - 9.507 [82]
Methanol 318.13 - 12.9 [82]
Methanol 328.19 - 16.86 [82]
Water 288.06 - 3.252 [82]
Water 298.16 - 6.28 [82]
Water 308.16 - 9.838 [82]
Water 308.5 - 4.0 [81]
Water 310.6 - 5.0 [81]
Water 314.5 - 6.9 [81]
Water 316.7 - 8.9 [81]
Water 318.13 - 13.94 [82]
Water 319.3 - 9.9 [81]
Water 323.4 - 11.8 [81]
Water 326.2 - 17.7 [81]
Water 328.19 - 21.32 [82]
Water 333.3 - 25.6 [81]
Water 337.6 - 38.3 [81]
Water 342.6 - 62.9 [81]
Water 343.1 - 69.0 [81]

Molecule 3D descriptors

Descriptor Value
PMI1 422.9719
PMI2 568.0055
PMI3 984.5726
NPR1 0.4296
NPR2 0.5769
RadiusOfGyration 2.3415
InertialShapeFactor 0.0014
Eccentricity 0.9030
Asphericity 0.2613
SpherocityIndex 0.0579
PBF 0.1698