Pipemidic acid

Compound Structure

CAS Number: 51940-44-4

Molecular Mass: 303.32 g/mol

Formula: C14H17N5O3

Smiles: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Octanol 293.15 - 0.0018 [170]
1-Octanol 298.15 - 0.0023 [170]
1-Octanol 303.15 - 0.00299 [170]
1-Octanol 308.15 - 0.0038 [170]
1-Octanol 313.15 - 0.0049 [170]
1-Octanol 318.15 - 0.0061 [170]
1-Octanol 323.15 - 0.0076 [170]
1-Octanol 328.15 - 0.0093 [170]
1-Octanol 333.15 - 0.0112 [170]
Water 293.15 - 0.3101 [169]
Water 298.15 - 0.3433 [169]
Water 303.15 - 0.3849 [169]
Water 308.15 - 0.4394 [169]
Water 313.15 - 0.505 [169]
Water 318.15 - 0.5662 [169]
Water 323.15 - 0.6375 [169]

Molecule 3D descriptors

Descriptor Value
PMI1 727.2687
PMI2 3680.5605
PMI3 4298.4171
NPR1 0.1692
NPR2 0.8563
RadiusOfGyration 3.7883
InertialShapeFactor 0.0012
Eccentricity 0.9856
Asphericity 0.5767
SpherocityIndex 0.1005
PBF 0.5475