Lamotrigine

Compound Structure

CAS Number: 84057-84-1

Molecular Mass: 256.09 g/mol

Formula: C9H7Cl2N5

Smiles: Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Acetonitrile 283.1 - 2.824 [191]
Acetonitrile 293.1 - 3.334 [191]
Acetonitrile 303.1 - 6.879 [191]
Acetonitrile 313.1 - 9.859 [191]
Acetonitrile 323.1 - 14.27 [191]
Ethyl acetate 283.1 - 3.427 [191]
Ethyl acetate 293.1 - 4.214 [191]
Ethyl acetate 303.1 - 5.308 [191]
Ethyl acetate 313.1 - 7.085 [191]
Ethyl acetate 323.1 - 9.608 [191]
Isopropanol 293.2 - 10.0 [437]
Isopropanol 298.2 - 12.3 [437]
Isopropanol 303.2 - 15.33 [437]
Isopropanol 308.2 - 16.51 [437]
Isopropanol 313.2 - 20.09 [437]
Methanol 283.1 - 1.243 [191]
Methanol 293.1 - 3.383 [191]
Methanol 303.1 - 8.982 [191]
Methanol 313.1 - 17.52 [191]
Methanol 323.1 - 28.12 [191]
Water 283.1 - 0.0798 [191]
Water 293.1 - 0.11 [191]
Water 293.15 - 0.109 [438]
Water 293.2 - 0.1589 [437]
Water 298.15 - 0.14 [438]
Water 298.15 - 0.1885 [439]
Water 298.2 - 0.1954 [437]
Water 303.1 - 0.1639 [191]
Water 303.15 - 0.17 [438]
Water 303.15 - 0.4444 [439]
Water 303.2 - 0.356 [437]
Water 308.15 - 0.24 [438]
Water 308.15 - 0.5879 [439]
Water 308.2 - 0.6203 [437]
Water 313.1 - 0.287 [191]
Water 313.15 - 0.296 [438]
Water 313.15 - 1.031 [439]
Water 313.2 - 1.148 [437]
Water 323.1 - 0.4216 [191]

Molecule 3D descriptors

Descriptor Value
PMI1 523.7105
PMI2 2020.6928
PMI3 2273.3229
NPR1 0.2304
NPR2 0.8889
RadiusOfGyration 3.0669
InertialShapeFactor 0.0017
Eccentricity 0.9731
Asphericity 0.4624
SpherocityIndex 0.1906
PBF 0.6778