Halobetasol propionate
- Iupac Name：[(6S,9R,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,
16-trimethyl-3-oxo-6,7,8,11,12,14,15,
16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
- CAS No.: 66852-54-8
- Molecular Weight：484.960446
- Modify Date.: 2022-11-22 18:49
- Introduction: Halobetasol propionate is a new ultra-potent topical corticosteroid exhibiting bothantiinflammatory and antihyperplasia properties. The compound is recommended forthe treatment of moderate to severe corticosteroid-responsive dermatoses and appearsto be particularly effective in patients with plaque psoriasis.
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1. Names and Identifiers
- 1.1 Name
- Halobetasol propionate
- 1.2 Synonyms
(6α,11β,16β)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione BMY 30056 BMY30056 CGP 14458 Miracorten Pregna-1,4-diene-3,20-dione, 21-chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (6α,11β,16β)- Ulobetasol propionate Ultravate
- 1.3 CAS No.
- 66852-54-8
- 1.4 CID
- 6918178
- 1.5 EINECS(EC#)
- 1592732-453-0
- 1.6 Molecular Formula
- C25H31ClF2O5 (isomer)
- 1.7 Inchi
- InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
- 1.8 InChkey
- BDSYKGHYMJNPAB-LICBFIPMSA-N
- 1.9 Canonical Smiles
- CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl
- 1.10 Isomers Smiles
- CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)CCl
2. Properties
- 2.1 Density
- 1.31
- 2.1 Melting point
- 220 - 221
- 2.1 Boiling point
- 570.7 °C at 760 mmHg
- 2.1 Refractive index
- 1.551
- 2.1 Flash Point
- 298.9 °C
- 2.1 Precise Quality
- 484.18300
- 2.1 PSA
- 80.67000
- 2.1 logP
- 4.05110
- 2.1 Appearance
- Distributed as 0.05% ointment.
- 2.2 Storage
- Refrigerator
- 2.3 Chemical Properties
- White Solid
- 2.4 pKa
- 12.55±0.70(Predicted)
- 2.5 Water Solubility
- 7.57e-03 g/L
- 2.6 Stability
- stable at normal temperatures and pressures.
- 2.7 StorageTemp
- Product should be stored in cool, dry place, away from sources of heat. Store between 15 and 30 C.
3. Use and Manufacturing
- 3.1 Usage
- Anti-inflammatory; a dermatologic agent commonly used to treat psoriasis
4. Safety and Handling
- 4.1 Hazard Codes
- T
- 4.1 Safety Statements
- S26-S36-S45-S7/9
- 4.1 Hazard Class
- 6.1(b)
- 4.1 Hazard Declaration
- H315
- 4.1 RIDADR
- 2810
- 4.1 Caution Statement
- P201, P202, P260, P264, P270, P280, P281, P302+P352, P305+P351+P338, P308+P313, P314, P321, P332+P313, P337+P313, P362, P405, P501
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- BY4190000
- 4.1 Toxicity
-
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TU3723500
- CHEMICAL NAME :
- Pregna-1,4-diene-3,20-dione,
21-chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxo
propoxy)-, (6-alpha,11-beta,16-beta)-
- CAS REGISTRY NUMBER :
- 66852-54-8
- LAST UPDATED :
- 199409
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C25-H31-Cl-F2-O5
- MOLECULAR WEIGHT :
- 485.01
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- >15 mL/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos
540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year:
27,304,1991
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H341 Suspected of causing genetic defects |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Other Information
- 6.0 Mesh
- Drugs used to cause constriction of the blood vessels. (See all compounds classified as Vasoconstrictor Agents.)
- 6.1 Mesh Entry Terms
- 6 alpha-fluoroclobetasol 17-propionate
- 6.2 Use Classification
- Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients
7. Computational chemical data
- Molecular Weight: 484.960446g/mol
- Molecular Formula: C25H31ClF2O5
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 484.1828081
- Monoisotopic Mass: 484.1828081
- Complexity: 964
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 80.7
- Heavy Atom Count: 33
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4OYAEAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwIACAAAD1eggEICCAAABgCIAqDSCAIAAAAgAAAICAFAAkhAEBIBAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==
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