CAS No.470-37-1,Cinobufagin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	470-37-1
Name:	Cinobufagin
Article Data:	3

Formula:	C₂₆H₃₄O₆
Molecular Weight:	442.552
Synonyms:	5b-Bufa-20,22-dienolide, 14,15b-epoxy-3b,16b-dihydroxy-, 16-acetate (7CI,8CI);Cinobufagine;Cinobufagin (6CI);NSC 90325;
EINECS:	205-398-1
Density:	1.29 g/cm³
Melting Point:	133 °C(lit.)
Boiling Point:	595.4 °C at 760 mmHg
Flash Point:	199.4 °C
Hazard Symbols:	Xi, T+, Xn
Risk Codes:	36/37/38-26/27/28-42/43-20/22
Safety:	26-36-45-36/37/39-22
Transport Information:	UN 2811 6.1/PG 1
PSA:	89.27000
LogP:	3.79990

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Specification

This chemical is called Cinobufagin, and its CAS registry number is 470-37-1. With the molecular formula of C₂₆H₃₄O₆, its product category is Steroids. It has similar effects to digitalis and is used in traditional Chinese medicine. In addition, it's used as extinguishing agent.

Other characteristics of the Cinobufagin can be summarised as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 42; (6)ACD/BCF (pH 7.4): 42; (7)ACD/KOC (pH 5.5): 503; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 85.36 Å²; (10)Index of Refraction: 1.595; (11)Molar Refractivity: 116.638 cm³; (12)Molar Volume: 343.102 cm³; (13)Polarizability: 46.239×10^-24cm³; (14)Surface Tension: 53.781 dyne/cm; (15)Density: 1.29 g/cm³; (16)Flash Point: 199.434 °C; (17)Enthalpy of Vaporization: 101.821 kJ/mol; (18)Boiling Point: 595.417 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

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]5[C@@H]4OC(=O)C
2.InChI: InChI=1/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
3.InChIKey: SCULJPGYOQQXTK-OLRINKBEBZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	intravenous	230ug/kg (0.23mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 49, Pg. 561, 1933.
cat	LDLo	unreported	209ug/kg (0.209mg/kg)		Pharmaceutica Acta Helvetiae. Vol. 24, Pg. 222, 1949.
mouse	LD50	intravenous	1210ug/kg (1.21mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANTIPSYCHOTIC	Chemical and Pharmaceutical Bulletin. Vol. 24, Pg. 1714, 1976.
mouse	LD50	oral	144mg/kg (144mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 86, Pg. 269, 1985.