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6-alpha-Fluoro-isoflupredone
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Name

6-alpha-Fluoro-isoflupredone

 EINECS 212-360-8
CAS No. 806-29-1 Density 1.39 g/cm3
PSA 94.83000 LogP 1.59770
Solubility N/A Melting Point 250-257 °C (decomp)
Formula C21H26F2O5 Boiling Point 568.3 °C at 760 mmHg
Molecular Weight 396.431 Flash Point 297.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 806-29-1 (6-alpha-Fluoro-isoflupredone) Hazard Symbols N/A
Synonyms

Pregna-1,4-diene-3,20-dione,6α ,9-difluoro-11β,17,21-trihydroxy- (6CI,7CI,8CI);6α ,9-Difluoroprednisolone;6α ,9α -Difluoroprednisolone;NSC 77021;6α,9-Difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione;

 

6-alpha-Fluoro-isoflupredone Synthetic route

52-70-0

21-acetoxy-6α,9-difluoro-11β,17-dihydroxy-pregna-1,4-diene-3,20-dione

806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

Conditions
ConditionsYield
With potassium hydrogencarbonate
3802-45-7

21-acetoxy-9,11β-epoxy-6α-fluoro-17-hydroxy-9β-pregna-1,4-diene-3,20-dione

806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: HF
2: aqueous methanol.KHCO3
View Scheme
1257087-36-7

1-(benzyloxy)-4-(trimethoxymethyl)benzene

806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1257086-20-6

(6α,11β)-6,9-difluoro-11,21-dihydroxy-3,20-dioxopregna-1,4-dien-17-yl 4-(benzyloxy)benzoate

Conditions
ConditionsYield
Stage #1: 1-(benzyloxy)-4-(trimethoxymethyl)benzene; 6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione With toluene-4-sulfonic acid In 1,4-dioxane; toluene at 80℃; for 18h;
Stage #2: With water In acetic acid at 20℃; for 18h;		10%
806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1234557-20-0

(6α,11β,17α)-6,9-difluoro-11,17-dihydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid

Conditions
ConditionsYield
Stage #1: 6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione With potassium carbonate In methanol at 20℃; for 20h;
Stage #2: With hydrogenchloride In water pH=4.5;
806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1257086-79-5

(6α,11β,17α)-17-[(4-benzylbenzoyl)oxy]-6,9-difluoro-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium carbonate / methanol / 20 h / 20 °C
1.2: pH 4.5
2.1: triethylamine / dichloromethane / 0 - 20 °C
View Scheme
806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1257085-90-7

cyanomethyl (6α,11β,17α)-17-[(biphenyl-4-ylcarbonyl)oxy]-6,9-difluoro-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium carbonate / methanol / 20 h / 20 °C
1.2: pH 4.5
2.1: pyridine / acetone / 4 h / 20 °C / Cooling with ice
2.2: pH 2
2.3: 94.5 h / 20 °C / Cooling with ice
View Scheme
806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1257085-89-4

cyanomethyl (6α,11β,17α)-17-[(4-benzylbenzoyl)oxy]-6,9-difluoro-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / methanol / 20 h / 20 °C
1.2: pH 4.5
2.1: triethylamine / dichloromethane / 0 - 20 °C
3.1: sodium hydrogencarbonate / N,N-dimethyl-formamide / 90 h / 0 - 20 °C
View Scheme
806-29-1

6α,9-difluoro-11β,17,21-trihydroxy-pregna-1,4-diene-3,20-dione

1257086-00-2

cyanomethyl (6α,11β,17α)-6,9-difluoro-11-hydroxy-17-[(4-{[(4-hydroxyphenyl)thio]methyl}benzoyl)oxy]-3-oxoandrosta-1,4-diene-17-carboxylate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium carbonate / methanol / 20 h / 20 °C
1.2: pH 4.5
2.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 1 h / 0 °C
2.2: 18 h / 20 °C
View Scheme

6-alpha-Fluoro-isoflupredone Specification

The IUPAC name of 6α,9-Difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione is (6S,8S,9R,10S,11S,13S,14S,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 806-29-1, it is also named as 6-alpha-Fluoro-isoflupredone. In addition, its molecular formula is C21H26F2O5 and molecular weight is 396.43.

The other characteristics of 6α,9-Difluoro-11β,17,21-trihydroxypregna-1,4-diene-3,20-dione can be summarized as: (1)EINECS: 212-360-8; (2)ACD/LogP: 1.12; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.12; (5)ACD/LogD (pH 7.4): 1.12; (6)ACD/BCF (pH 5.5): 4.18; (7)ACD/BCF (pH 7.4): 4.18; (8)ACD/KOC (pH 5.5): 96.84; (9)ACD/KOC (pH 7.4): 96.84; (10)#H bond acceptors: 5; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 5; (13)Polar Surface Area: 61.83 Å2; (14)Index of Refraction: 1.586; (15)Molar Refractivity: 95.72 cm3; (16)Molar Volume: 284.9 cm3; (17)Polarizability: 37.94×10-24cm3; (18)Surface Tension: 56.5 dyne/cm; (19)Density: 1.39 g/cm3; (20)Flash Point: 297.5 °C; (21)Enthalpy of Vaporization: 97.97 kJ/mol; (22)Boiling Point: 568.3 °C at 760 mmHg; (23)Vapour Pressure: 2.79E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2CC3)C)C
(2)InChI: InChI=1/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1
(3)InChIKey: ABUISBDTYAZRHY-RBKZJGKHBA

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