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Home> Encyclopedia >Antibiotic and Antimicrobial Agents>Pharmaceutical Intermediates>Pharmaceutical
Halobetasol propionate structure
Halobetasol propionate structure

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. View more+
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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