CAS No.60583-39-3,Brucine sulfate heptahydrate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	60583-39-3
Name:	Brucine sulfate heptahydrate

Formula:	C₄₆H₆₈N₄O₁₉S
Molecular Weight:	1013.11
Synonyms:	Strychnidin-10-one, 2,3-dimethoxy-, sulfate (1:1), heptahydrate;2,3-Dimethoxystrychnidin-10-one sulfate (1:1) heptahydrate;
EINECS:	225-432-9
Melting Point:	180 °C
Boiling Point:	633.7 °C at 760 mmHg
Flash Point:	337.1 °C
Solubility:	Soluble in hot water.
Appearance:	white solid
Hazard Symbols:	T+
Risk Codes:	26/28-52/53
Safety:	13-45-61
Transport Information:	UN 2811
PSA:	198.83000
LogP:	2.09050

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Specification

This chemical is called Brucine sulfate heptahydrate, and its systematic name is Strychnidin-10-one, 2,3-dimethoxy-, sulfate (1:1), heptahydrate. With the molecular formula of C₄₆H₆₈N₄O₁₉S, its molecular weight is 1013.11. The CAS registry number of this chemical is 60583-39-3. Additionally, its product categories are Alkaloids; Biochemistry; Indole Alkaloids.

Other characteristics of the Brucine sulfate heptahydrate can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.12; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 16.89; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.24 Å²; (13)Flash Point: 337.1 °C; (14)Enthalpy of Vaporization: 93.68 kJ/mol; (15)Boiling Point: 633.7 °C at 760 mmHg; (16)Vapour Pressure: 5.76E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(O)O.O=C3N6c1cc(OC)c(OC)cc1C27[C@H]5N(CC2)CC\4=C\CO[C@@H](C3)[C@H]([C@H]/4C5)[C@H]67.O=C7N2c1cc(OC)c(OC)cc1C64[C@@H]2[C@@H]3[C@@H](OC/C=C5\[C@@H]3C[C@@H]6N(CC4)C5)C7.O.O.O.O.O.O.O
2.InChI: InChI=1/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18-,19-,21-,22-,23?;;;;;;;;/m00......../s1
3.InChIKey: PPJIVFYMRNHHTJ-UMRIXEKQBT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	15400ug/kg (15.4mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Ethnopharmacology. Vol. 35, Pg. 295, 1992.