Bufalin

The Bufalin, with the CAS registry number 465-21-4, is also known as Bufa-20,22-dienolide, 3,14-dihydroxy-, (3β,5β)-. This chemical's molecular formula is C₂₄H₃₄O₄ and molecular weight is 386.52. What's more, its systematic name is (3β,5β)-3,14-dihydroxybufa-20,22-dienolide. Its classification codes are: (1)Antineoplastic agents; (2)Cardiotonic agents; (3)Cardiovascular Agents; (4)Drug / Therapeutic Agent; (5)Enzyme inhibitors; (6)Natural Product; (7)Protective Agents. It should be sealed and stored in a ventilated and dry place with the temperature of 2 - 8 °C. Moreover, it should be protected from oxides.

Physical properties of Bufalin are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 235; (6)ACD/BCF (pH 7.4): 235; (7)ACD/KOC (pH 5.5): 1733; (8)ACD/KOC (pH 7.4): 1733; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.76 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 106.898 cm³; (15)Molar Volume: 315.091 cm³; (16)Polarizability: 42.378×10^-24cm³; (17)Surface Tension: 53.892 dyne/cm; (18)Density: 1.227 g/cm³; (19)Flash Point: 189.034 °C; (20)Enthalpy of Vaporization: 96.322 kJ/mol; (21)Boiling Point: 556.567 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Bufalin: this chemical can be prepared by 5-(3'b-benzyloxy-14'-hydroxy-5'b,14'b-androstan-17'b-yl)-2H-pyran-2-one by heating. This reaction will need reagent H₂ and solvents benzene, ethanol, cyclohexane with the reaction time of 2 hours. This reaction will also need catalyst Pd(OH)₂/C. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
It is very toxic if swallowed. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer). When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you need seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1O\C=C(/C=C/1)[C@@H]4[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@H](O)C[C@H]5CC[C@H]2[C@@]3(O)CC4
(2)Std. InChI: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
(3)Std. InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	intravenous	140ug/kg (0.14mg/kg)		"Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 189, 1963.
cat	LDLo	unreported	137ug/kg (0.137mg/kg)		Pharmaceutica Acta Helvetiae. Vol. 24, Pg. 222, 1949.
mouse	LD50	intravenous	740ug/kg (0.74mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANTIPSYCHOTIC	Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 1714, 1976.