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Resibufogenin

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Name

Resibufogenin

EINECS N/A
CAS No. 465-39-4 Density 1.25 g/cm3
PSA 62.97000 LogP 4.25830
Solubility Soluble in chloroform. Melting Point 155oC
Formula C24H32O4 Boiling Point 554.9 °C at 760 mmHg
Molecular Weight 384.516 Flash Point 190.7 °C
Transport Information N/A Appearance White to off-white solid.
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 465-39-4 (Resibufogenin) Hazard Symbols N/A
Synonyms

5b-Bufa-20,22-dienolide, 14,15b-epoxy-3b-hydroxy- (6CI,7CI,8CI);14,15b-Epoxy-3b-hydroxy-5b-bufa-20,22-dienolide;3b-Hydroxy-14,15b-epoxy-5b-bufa-20,22-dienolide;Bufogenin;NSC 90783;Recibufogenin;Resi;Resibufogenin;Respigon;

Article Data 5

Resibufogenin Specification

The Bufogenin, with the CAS registry number 465-39-4, is also known as 14,15β-Epoxy-3β-hydroxy-5β-bufa-20,22-dienolide. It belongs to the product category of Steroids. This chemical's molecular formula is C24H32O4 and molecular weight is 384.51. What's more, its systematic name is called (3β,5β,15β)-3-Hydroxy-14,15-epoxybufa-20,22-dienolide. It need to store in a cool dark place.

Physical properties about Bufogenin are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 93.39; (6)ACD/BCF (pH 7.4): 93.39; (7)ACD/KOC (pH 5.5): 895.28; (8)ACD/KOC (pH 7.4): 895.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.06 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 105.54 cm3; (15)Molar Volume: 307.4 cm3; (16)Surface Tension: 52 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 190.7 °C; (19)Enthalpy of Vaporization: 96.09 kJ/mol; (20)Boiling Point: 554.9 °C at 760 mmHg; (21)Vapour Pressure: 1.26E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1O\C=C(/C=C/1)[C@@H]4[C@@]6(C)CC[C@H]3[C@@H](CC[C@@H]2C[C@@H](O)CC[C@@]23C)[C@]65O[C@@H]5C4
(2) InChI: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
(3) InChIKey: ATLJNLYIJOCWJE-CWMZOUAVSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LD50 parenteral 7830ug/kg (7.83mg/kg)   Drugs of the Future. Vol. 12, Pg. 837, 1987.
mouse LD50 intraperitoneal 14mg/kg (14mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982.
mouse LD50 intravenous 4250ug/kg (4.25mg/kg)   Drugs in Japan Vol. 6, Pg. 899, 1982.
mouse LD50 oral 59800mg/kg (59800mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982.
mouse LD50 subcutaneous 104mg/kg (104mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 24, Pg. 1239, 1982.
rat LD50 intravenous 2200ug/kg (2.2mg/kg)   Drugs in Japan Vol. 6, Pg. 899, 1982.
rat LD50 parenteral 21mg/kg (21mg/kg)   Drugs of the Future. Vol. 12, Pg. 837, 1987.

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