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Basic information

  • Name:
  • Pregna-1,4-diene-3,20-dione,9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)-, (11b,16b)-

  • Superlist Name:
  • Beclomethasone dipropionate
  • CAS No.:
  • 5534-09-8

  • Molecular Structure:
  • Formula:
  • C28H37ClO7
  • Molecular Weight:
  • 521.10
  • Deleted CAS:
  • 34135-07-4
  • 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:
  • ToxicT,HarmfulXn
  • Risk Codes:
  • 60-61-36/37/38-20/21/22
  • Safety Description:
  • 53-36/37/39-45-36-26 Details

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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: 52.87×10-24 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.

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