Ibuprofen sodium dihydrate
CAS Number: 527688-20-6
Molecular Mass: 264.29 g/mol
Formula: C13H21NaO4
Smiles: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]
Synonymes:
Ibuprofen sodium dihydrate, Ibuprofen sodium, RM1CE97Z4N, sodium ibuprofen dihydrate, Esprenit, COMBOGESIC IV COMPONENT IBUPROFEN SODIUM, Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium salt, hydrate (1:1:2), DTXSID4040501, Advil Menstrual Pain, RefChem:1087134, DTXCID2020501, 610-896-0, ibuprofen sodium dihydrate, 527688-20-6, Ibuprofen sodium [USAN], UNII-RM1CE97Z4N, ibuprofen sodium salt dihydrate, Ibuprofen sodium (USAN), Sodium (2RS)-2-(4-(2-methylpropyl)phenyl)propanoate dihydrate, Sodium (2RS)-2-[4-(2-methylpropyl)phenyl]propanoate dihydrate, Ibuprofen sodium hydrate, SCHEMBL139713, CHEMBL3989408, sodium, 2-[4-(2-methylpropyl)phenyl]propanoate, dihydrate, IBUPROFEN SODIUM [WHO-DD], IBUPROFEN SODIUM [ORANGE BOOK], D09760, Q27288180, BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL)-, SODIUM SALT, HYDRATE (1:1:2)
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Acetone | 279.55 | - | 0.9283 | [477] |
| Acetone | 282.35 | - | 0.9977 | [477] |
| Acetone | 287.35 | - | 1.107 | [477] |
| Acetone | 292.35 | - | 1.257 | [477] |
| Acetone | 297.25 | - | 1.391 | [477] |
| Acetone | 302.25 | - | 1.6 | [477] |
| Acetone | 307.25 | - | 1.777 | [477] |
| Acetone | 312.05 | - | 2.17 | [477] |
| Water | 279.55 | - | 56.41 | [477] |
| Water | 282.35 | - | 70.03 | [477] |
| Water | 287.35 | - | 114.5 | [477] |
| Water | 292.35 | - | 180.7 | [477] |
| Water | 297.25 | - | 259.7 | [477] |
| Water | 302.25 | - | 377.9 | [477] |
| Water | 307.25 | - | 518.5 | [477] |
| Water | 312.05 | - | 626.6 | [477] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 380.9599 |
| PMI2 | 2021.1263 |
| PMI3 | 2083.0954 |
| NPR1 | 0.1829 |
| NPR2 | 0.9703 |
| RadiusOfGyration | 2.9129 |
| InertialShapeFactor | 0.0025 |
| Eccentricity | 0.9831 |
| Asphericity | 0.5559 |
| SpherocityIndex | 0.2674 |
| PBF | 0.7647 |