Phenytoin

Compound Structure

CAS Number: 57-41-0

Molecular Mass: 252.27 g/mol

Formula: C15H12N2O2

Smiles: O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Propanol 293.2 - 8.896 [469]
1-Propanol 298.2 - 10.23 [469]
1-Propanol 303.2 - 11.02 [469]
1-Propanol 308.2 - 11.94 [469]
1-Propanol 313.2 - 13.14 [469]
Diethylene Glycol Monoethyl Ether 298.2 - 2.462 [468]
Diethylene Glycol Monoethyl Ether 303.2 - 2.653 [468]
Diethylene Glycol Monoethyl Ether 308.2 - 2.77 [468]
Diethylene Glycol Monoethyl Ether 313.2 - 3.031 [468]
N-Methyl-2-pyrrolidone 293.15 - 355.2 [467]
N-Methyl-2-pyrrolidone 313.15 - 339.1 [467]
Water 293.15 - 0.0136 [467]
Water 293.2 - 0.01803 [469]
Water 298.2 - 0.02106 [468]
Water 298.2 - 0.02943 [469]
Water 303.2 - 0.02394 [468]
Water 303.2 - 0.03368 [469]
Water 308.2 - 0.02611 [468]
Water 308.2 - 0.03666 [469]
Water 313.15 - 0.02654 [467]
Water 313.2 - 0.02882 [468]
Water 313.2 - 0.04074 [469]

Molecule 3D descriptors

Descriptor Value
PMI1 1114.5902
PMI2 1384.0014
PMI3 1904.0500
NPR1 0.5854
NPR2 0.7269
RadiusOfGyration 2.9540
InertialShapeFactor 0.0007
Eccentricity 0.8108
Asphericity 0.0997
SpherocityIndex 0.4490
PBF 1.1037