CAS No.5534-09-8,Beclomethasone dipropionate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5534-09-8
Name:	Beclomethasone dipropionate
Article Data:	7

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

Synthetic route

: beclomethasone 11,17,21-tripropionate

: 5534-09-8
beclomethasone 17,21-dipropionate

Conditions

Conditions	Yield
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;

: C28H36O7

: 5534-09-8
beclomethasone 17,21-dipropionate

Conditions

Conditions	Yield
With hydrogenchloride In water; ethyl acetate at 0℃; for 5.5h; Temperature;	24.8 g

: 9β, 11β-epoxy-17α,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate

: 5534-09-8
beclomethasone 17,21-dipropionate

: ethyl acetate n-hexane

: 5534-09-8
beclomethasone 17,21-dipropionate

: 79884-51-8
16β-methyl-21-propionyloxy-1,4,16-pregnatriene-3,11,20-trione

Conditions

Conditions	Yield
With nitrogen	92%

: 5534-09-8
beclomethasone 17,21-dipropionate

A: 21-beclomethasone monopropionate

B: 5534-18-9
beclomethasone 17-monopropionate

Conditions

Conditions	Yield
In various solvent(s) at 37℃; for 18h; Kinetics; Product distribution; Hydrolysis;

: 5534-09-8
beclomethasone 17,21-dipropionate

: 80163-95-7
9α-Chloro-11β,17α,21-trihydroxy-16β-methyl-5β-pregnane-3,20-dione 17,21-dipropionate

Conditions

Conditions	Yield
p-TSA; palladium In 4,4-dichlorobutan-2-one; ethyl acetate
p-TSA; palladium In 4,4-dichlorobutan-2-one; ethyl acetate

: 5534-09-8
beclomethasone 17,21-dipropionate

A: 66917-44-0
betamethasone 9,11-epoxide 17,21-dipropionate

B: C22H26O4

Conditions

Conditions	Yield
With sodium hydroxide In water; acetonitrile at 20℃; for 0.333333h; Mattox rearrangement;

: 5534-09-8
beclomethasone 17,21-dipropionate

: 4419-39-0, 4647-20-5
beclomethasone

Conditions

Conditions	Yield
With potassium hydrogencarbonate In methanol at 20℃; for 72h;

: 5534-09-8
beclomethasone 17,21-dipropionate

: 37927-35-8
(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

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

: 5534-09-8
beclomethasone 17,21-dipropionate

: C38H45ClN4O5*ClH

Conditions

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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Specification

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^-24cm³; (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.