Name: Fluocinonide
SKU: 356-12-7

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Basic Information

Molecular Structure:
CAS No.:	356-12-7
Name:	Fluocinonide

Formula:	C₂₆H₃₂F₂O₇
Molecular Weight:	494.533
Synonyms:	Pregna-1,4-diene-3,20-dione,6a,9-difluoro-11b,16a,17,21-tetrahydroxy-, cyclic 16,17-acetal withacetone, 21-acetate (7CI,8CI);Biscosal;Dermaplus;Flucinar;Fluocinolide acetate;Fluocinolone acetonide 21-acetate;Fluocinolone acetonide acetate;Lidex;Lidex E;Metosyn;NSC101791;Straderm;Topsym;Topsymin;Topsyn;Vanos;
EINECS:	206-597-6
Density:	1.34 g/cm³
Melting Point:	309 °C
Boiling Point:	591.1 °C at 760 mmHg
Flash Point:	311.3 °C
Solubility:	0.53mg/L(25 oC)
Appearance:	white crystalline powder
Hazard Symbols:	T+
Risk Codes:	28-63
Safety:	22-25-28-36/37/39-45
Transport Information:	UN 2811 6.1/PG 2
PSA:	99.13000
LogP:	2.93760

Synthetic route

: 67-73-2
fluocinolone Acetonide

: 108-24-7
acetic anhydride

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
With trimethylsilyl trifluoromethanesulfonate In dichloromethane at 20℃; for 0.0833333h;	100%
With trimethylsilyl trifluoromethanesulfonate In dichloromethane at 20℃; for 1.16667h;	59%
With trimethylsilyl trifluoromethanesulfonate In dichloromethane

: C26H31FO7

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
With 1-ethyl-3-methylimidazole hydrogen fluoride at 25℃; Reagent/catalyst; Temperature;	98.2%

: 4306-83-6
21-acetyloxy-11β,16α,17α-trihydroxy-6α,9α-difluoro-1,4-diene-3,20-dione

: 67-64-1
acetone

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
With perchloric acid at 25 - 30℃;	87.3%
With toluene-4-sulfonic acid at 35℃; Reagent/catalyst; Temperature; Inert atmosphere;	6.9 g
With methanesulfonic acid at 50℃; for 1.5h; Temperature;

: 3932-49-8
21-acetoxy-6α,9α-difluoro-11β-hydroxy-16α,17-[(1-methylethylidene)bis(oxy)]pregn-4-ene-3,20-dione

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
With pyridine; selenium(IV) oxide In tert-butyl alcohol Reflux;
With selenium(IV) oxide In pyridine; tert-butyl alcohol at 95℃;

: 67-73-2
fluocinolone Acetonide

: 108-24-7
acetic anhydride

A: 356-12-7
fluocinonide

B: 11β,21-diacetoxy-6α,9α-difluoro-16α,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
With pyridine; dmap at 20℃; for 4h; Inert atmosphere; Heating;

...Expand

: 7753-60-8
anecortave

: 356-12-7
fluocinonide

Conditions

Yield

Multi-step reaction with 9 steps
1.1: D-glucose / aq. phosphate buffer
2.1: perchloric acid / acetone; water / 0.17 h / 0 - 5 °C
2.2: 1 h / 0 - 5 °C
2.3: 2 h / 0 - 35 °C
3.1: pyridine; toluene-4-sulfonic acid; Isopropenyl acetate / acetonitrile; methanol / 3 h / 80 °C / Inert atmosphere
4.1: SelectfluorTM / acetonitrile / 8.5 h
5.1: toluene-4-sulfonic acid / 12 h / 70 °C
6.1: hydrogen fluoride; N,N-dimethyl acetamide / water / -15 °C
7.1: potassium acetate / N,N-dimethyl-formamide / 8 h / 90 - 100 °C / Inert atmosphere
8.1: formic acid; potassium permanganate / acetone / 0.33 h / -5 - 0 °C
9.1: perchloric acid / 25 - 30 °C
View Scheme

: 4380-55-6
pregna-1,4,9(11)-triene-17α,21-diol-3,20-dione 21-acetate

: 356-12-7
fluocinonide

Conditions

Yield

Multi-step reaction with 8 steps
1.1: perchloric acid / acetone; water / 0.17 h / 0 - 5 °C
1.2: 1 h / 0 - 5 °C
1.3: 2 h / 0 - 35 °C
2.1: pyridine; toluene-4-sulfonic acid; Isopropenyl acetate / acetonitrile; methanol / 3 h / 80 °C / Inert atmosphere
3.1: SelectfluorTM / acetonitrile / 8.5 h
4.1: toluene-4-sulfonic acid / 12 h / 70 °C
5.1: hydrogen fluoride; N,N-dimethyl acetamide / water / -15 °C
6.1: potassium acetate / N,N-dimethyl-formamide / 8 h / 90 - 100 °C / Inert atmosphere
7.1: formic acid; potassium permanganate / acetone / 0.33 h / -5 - 0 °C
8.1: perchloric acid / 25 - 30 °C
View Scheme

: 38680-83-0
21-acetyloxy-9β,11β-epoxy-17α-hydroxy-1,4-diene-3,20-dione

: 356-12-7
fluocinonide

Conditions

Yield

Multi-step reaction with 7 steps
1: pyridine; toluene-4-sulfonic acid; Isopropenyl acetate / acetonitrile; methanol / 3 h / 80 °C / Inert atmosphere
2: SelectfluorTM / acetonitrile / 8.5 h
3: toluene-4-sulfonic acid / 12 h / 70 °C
4: hydrogen fluoride; N,N-dimethyl acetamide / water / -15 °C
5: potassium acetate / N,N-dimethyl-formamide / 8 h / 90 - 100 °C / Inert atmosphere
6: formic acid; potassium permanganate / acetone / 0.33 h / -5 - 0 °C
7: perchloric acid / 25 - 30 °C
View Scheme

: C30H33NO9

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: SelectfluorTM / acetonitrile / 8.5 h 2: toluene-4-sulfonic acid / 12 h / 70 °C 3: hydrogen fluoride; N,N-dimethyl acetamide / water / -15 °C 4: potassium acetate / N,N-dimethyl-formamide / 8 h / 90 - 100 °C / Inert atmosphere 5: formic acid; potassium permanganate / acetone / 0.33 h / -5 - 0 °C 6: perchloric acid / 25 - 30 °C View Scheme

: 3802-45-7
21-acetyloxy-9β,11β-epoxy-6α-fluoro-17α-hydroxy-1,4-diene-3,20-dione

: 356-12-7
fluocinonide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: toluene-4-sulfonic acid / 12 h / 70 °C 2: hydrogen fluoride; N,N-dimethyl acetamide / water / -15 °C 3: potassium acetate / N,N-dimethyl-formamide / 8 h / 90 - 100 °C / Inert atmosphere 4: formic acid; potassium permanganate / acetone / 0.33 h / -5 - 0 °C 5: perchloric acid / 25 - 30 °C View Scheme

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Specification

The Fluocinolide with CAS registry number of 356-12-7 is also known as Topsymin. The systematic name is 2-[(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-2-ox oethyl acetate. It belongs to product categories of Steroids. Its EINECS registry number is 206-597-6 . In addition, the formula is C₂₆H₃₂F₂O₇ and the molecular weight is 494.52. This chemical is a white crystalline powder and used for atopic dermatitis, eczema and so on.

Physical properties about Fluocinolide are: (1)ACD/LogP: 3.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 209.69; (6)ACD/BCF (pH 7.4): 209.69; (7)ACD/KOC (pH 5.5): 1597.31; (8)ACD/KOC (pH 7.4): 1597.3; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 119.09 cm³; (14)Molar Volume: 368 cm³; (15)Surface Tension: 49.9 dyne/cm; (16)Density: 1.34 g/cm³; (17)Flash Point: 311.3 °C; (18)Enthalpy of Vaporization: 101.2 kJ/mol; (19)Boiling Point: 591.1 °C at 760 mmHg; (20)Vapour Pressure: 1.97E-16 mmHg at 25 °C.

Preparation of Fluocinolide: it is prepared by reaction of acetic acid anhydride with fluocinolon-acetonid. The reaction needs reagent trimethylsilyl trifluoromethanesulfonate and solvent CH₂Cl₂ at the temperature of 20 °C for 5 minutes. The yield is about 100%.

Fluocinolide is prepared by reaction of acetic acid anhydride with fluocinolon-acetonid.

When you are using this chemical, please be cautious about it. As a chemical, it is very toxic if swallowed and has possible risk of harm to the unborn child. During using it, wear suitable protective clothing, gloves and eye/face protection. Besides, do not breathe dust and avoid contact with eyes. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(C5=CC(=O)C=CC54C)F)F)O)C)OC(O2)(C)C
2. Isomeric SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C
3. InChI: InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,
26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
4. InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LD50	subcutaneous	> 3170mg/kg (3170mg/kg)	Drugs in Japan Vol. 6, Pg. 694, 1982.
mouse	LD50	intraperitoneal	160mg/kg (160mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 17, Pg. 849, 1975.
mouse	LD50	oral	> 6gm/kg (6000mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 6, Pg. 386, 1975.
mouse	LD50	subcutaneous	165mg/kg (165mg/kg)	Yakkyoku. Pharmacy. Vol. 26, Pg. 741, 1975.
rat	LD50	intraperitoneal	300ug/kg (0.3mg/kg)	Drugs in Japan Vol. 6, Pg. 694, 1982.
rat	LD50	oral	14mg/kg (14mg/kg)	Drugs in Japan Vol. 6, Pg. 694, 1982.
rat	LD50	subcutaneous	720ug/kg (0.72mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 6, Pg. 386, 1975.

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Specification