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CAS No.: | 5534-09-8 |
---|---|
Name: | Beclomethasone dipropionate |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C28H37ClO7 |
Molecular Weight: | 521.051 |
Synonyms: | 9-Chloro-11b,17,21-trihydroxy-16b-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate;Aldecin; |
EINECS: | 226-886-0 |
Density: | 1.26 g/cm3 |
Melting Point: | 117-120 °C |
Boiling Point: | 630.5 °C at 760 mmHg |
Flash Point: | 335.1 °C |
Solubility: | slightly soluble in water |
Appearance: | white crystalline powder |
Hazard Symbols: | T,Xn |
Risk Codes: | 60-61-36/37/38-20/21/22 |
Safety: | 53-36/37/39-45-36-26 |
PSA: | 106.97000 |
LogP: | 4.08680 |
beclomethasone 17,21-dipropionate
Conditions | Yield |
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With gluconic acid In water at 0℃; Reagent/catalyst; Temperature; | 99.2% |
With gluconic acid In tetrahydrofuran at 0℃; for 1h; Reagent/catalyst; Solvent; Temperature; |
beclomethasone 17,21-dipropionate
Conditions | Yield |
---|---|
With hydrogenchloride In water; ethyl acetate at 0℃; for 5.5h; Temperature; | 24.8 g |
beclomethasone 17,21-dipropionate
beclomethasone 17,21-dipropionate
16β-methyl-21-propionyloxy-1,4,16-pregnatriene-3,11,20-trione
Conditions | Yield |
---|---|
With nitrogen | 92% |
Conditions | Yield |
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In various solvent(s) at 37℃; for 18h; Kinetics; Product distribution; Hydrolysis; |
beclomethasone 17,21-dipropionate
9α-Chloro-11β,17α,21-trihydroxy-16β-methyl-5β-pregnane-3,20-dione 17,21-dipropionate
Conditions | Yield |
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p-TSA; palladium In 4,4-dichlorobutan-2-one; ethyl acetate | |
p-TSA; palladium In 4,4-dichlorobutan-2-one; ethyl acetate |
beclomethasone 17,21-dipropionate
A
betamethasone 9,11-epoxide 17,21-dipropionate
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetonitrile at 20℃; for 0.333333h; Mattox rearrangement; |
beclomethasone 17,21-dipropionate
beclomethasone
Conditions | Yield |
---|---|
With potassium hydrogencarbonate In methanol at 20℃; for 72h; |
beclomethasone 17,21-dipropionate
(8S,9R,10S,11S,13S,14S,16S,17R)-9-Chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: potassium hydrogencarbonate / methanol / 72 h / 20 °C 2: 1,4-dioxane; water / 48 h / 20 °C View Scheme |
beclomethasone 17,21-dipropionate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: potassium hydrogencarbonate / methanol / 72 h / 20 °C 2: 1,4-dioxane; water / 48 h / 20 °C 3: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / dichloromethane / 24 h / 20 °C View Scheme |
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The Beclometasone dipropionate, with the cas regsister number 5534-09-8 , has the IUPAC name of [9-Chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate. Besides, its product categories are various, including active pharmaceutical ingredients; intermediates & fine chemicals; pharmaceuticals; steroids; intracellular receptor. When store it, you should keep it at 2-8°C.
The characteristics of this chemical are as follows: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1808.81; (6)ACD/BCF (pH 7.4): 1808.81; (7)ACD/KOC (pH 5.5): 7468.6; (8)ACD/KOC (pH 7.4): 7468.58; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 95.97; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 133.38 cm3; (15)Molar Volume: 410.2 cm3; (16)Polarizability: 52.87×10-24 cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 335.1 °C; (20)Enthalpy of Vaporization: 106.88 kJ/mol; (21)Boiling Point: 630.5 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-18 mmHg at 25°C; (23)Exact Mass: 520.222781; (24)MonoIsotopic Mass: 520.222781; (25)Topological Polar Surface Area: 107; (26)Heavy Atom Count: 36; (27)Complexity: 1050.
While dealing with this chemical, you should be very cautious. This is irritant to eyes, respiratory system and skin, and if by inhalation, in contact with skin and if swallowed, it will be very harmful. Besides, for being a kind of toxic chemical, it may at low levels cause damage to health. Then it may cause harm to the unborn child and may cause impair fertility to women. Therefore, people should be very cautious. Wear suitable protective clothing, gloves and eye/face protection, and avoid exposure - obtain special instructions before use. If in case of accident or if you feel unwell seek medical advice immediately (show the label where possible); Or in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC
(2)InChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-
19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
(3)InChIKey: KUVIULQEHSCUHY-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. 6, Pg. 746, 1982. | |
mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. 6, Pg. 746, 1982. | |
mouse | LDLo | intraperitoneal | 2gm/kg (2000mg/kg) | Kiso to Rinsho. Clinical Report. Vol. 5, Pg. 1037, 1971. | |
rabbit | LD | subcutaneous | > 750mg/kg (750mg/kg) | LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Yamaguchi Igaku. Yamaguchi Medicine. Vol. 19, Pg. 65, 1970. |
rat | LC50 | inhalation | > 51600ug/m3/2 (51.6mg/m3) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Jitchuken Zenrinsho Kenkyuho. Central Institute for Experimental Animals, Research Reports. Vol. 2, Pg. 97, 1976. |
rat | LD50 | intraperitoneal | > 3gm/kg (3000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 12, Pg. 863, 1976. | |
rat | LD50 | oral | > 3750mg/kg (3750mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 12, Pg. 863, 1976. | |
rat | LD50 | subcutaneous | > 1500mg/kg (1500mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Oyo Yakuri. Pharmacometrics. Vol. 12, Pg. 863, 1976. |