Prednisolone pivalate
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Basic information
- CAS
1107-99-9- Standard SMILES
CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
PHEOVVDXTQVHAZ-XDANTLIUSA-N- Molecular formula
- C26H36O6
- Average molar mass
- 444.6 g/mol
- Monoisotopic mass
- 444.25118886
Overview
structure
Names & identifiers
- Preferred name
- Prednisolone pivalate
- IUPAC
- [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
- English name
- Prednisolone 21-trimethylacetate
- Molecular formula
- C26H36O6
- Molecular weight
- 444.56
Names & synonyms
PREDNISOLONE PIVALATEMecortolonPrednisolone 21-pivalatePrednisolone 21-trimethylacetateVecortenolUltracorterenolPrednisolone trimethylacetateUNII-24W6S37NXU24W6S37NXUEINECS 214-172-1DTXSID60149363PREDNISOLONE PIVALATE [MART.]
Show more names
21-TrimethylacetatePrednisolone pivalate CRSBenzoyl Peroxide Impurity 7Prednisolone Pivalate (P2805000)Prednisolone pivalate Solution, 100ppm21-(Pivaloyloxy)-11β,17-dihydroxypregna-1,4-diene-3,20-dione11β,17-Dihydroxy-21-(2,2-dimethyl-1-oxopropoxy)pregna-1,4-diene-3,20-dione
PREDNISOLONE PIVALATE [WHO-DD]PREDNISOLONE PIVALATE [EP IMPURITY]PREDNISOLONE PIVALATE [EP MONOGRAPH]Pregna-1,4-diene-3,20-dione, 11.beta.,17,21-trihydroxy-, 21-pivalatePregna-1,4-diene-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-11,17-dihydroxy-, (11.beta.)-PREDNISOLONE PIVALATE (MART.)11.beta.,17.alpha.-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl pivalate(11.beta.)-21-(2,2-Dimethyl-1-oxopropoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 910
Physicochemical properties
- Melting point
- 233 · 233-236°
- alpha
- 26 · D26 +103° (c = 1.208 in chloroform); D20 +97.5° (c = 1 in chloroform)
- Boiling point
- 597.3 · 597.3±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- solubility
- Practically insoluble in water, slightly soluble in ethanol (96 per cent), soluble in methylene chloride.
- pka
- 12.34 · 12.34±0.70(Predicted)
- Stability
- Moisture Sensitive
- CAS DataBase Reference
- 1107 · 1107-99-9
- FDA UNII
- 24 W6S37NXU · 24W6S37NXU
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P260, P261, P264, P270, P271, P301+P317, P304+P340, P317, P319, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesPrednisolone Pivalate is a metabolite of Prednisolone (P703740), which is a synthetic corticosteroid; metabolically interconvertible with prednisone.
UsesGlucocorticoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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