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| CAS No.: | 50629-82-8 |
|---|---|
| Name: | Halometasone |
| Molecular Structure: | |
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| Formula: | C22H27ClF2O5 |
| Molecular Weight: | 444.903 |
| Synonyms: | 2-Chloro-6a,9-difluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione;2-Chloroflumethasone;Ba 48401;C 48401Ba;Halomethasone;Sicorten; |
| EINECS: | 256-664-9 |
| Density: | 1.422 g/cm3 |
| Melting Point: | 125-130°C(lit.) |
| Boiling Point: | 600.538 °C at 760 mmHg |
| Flash Point: | 316.994 °C |
| PSA: | 94.83000 |
| LogP: | 2.41020 |
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Specification
The Halometasone, with the CAS registry number 50629-82-8, is also known as 2-Chlor-6alpha,9-difluor-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dion. Its EINECS registry number is 256-664-9. This chemical's molecular formula is C22H27ClF2O5 and molecular weight is 444.90. Its IUPAC name is called (6S,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. Halometasone is a corticosteroid.
Physical properties of Halometasone: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 35; (6)ACD/BCF (pH 7.4): 35; (7)ACD/KOC (pH 5.5): 443; (8)ACD/KOC (pH 7.4): 443; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 104.94 cm3; (14)Molar Volume: 312.875 cm3; (15)Surface Tension: 55.679 dyne/cm; (16)Density: 1.422 g/cm3; (17)Flash Point: 316.994 °C; (18)Enthalpy of Vaporization: 102.553 kJ/mol; (19)Boiling Point: 600.538 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by Compounds (Ⅰ) and chlorine. This reaction will need pyridine. The reaction is as following:
Uses of Halometasone: it can be used as topical glucocorticoid drugs which has a significant and rapid anti-inflammatory, anti-allergic, anti-itch, anti-exudative and anti-proliferative effect.
You can still convert the following datas into molecular structure:
SMILES: O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)C(\Cl)=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C
InChI: InChI=1/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
InChIKey: GGXMRPUKBWXVHE-MIHLVHIWBX