CAS No.115956-13-3,Dolasetron mesylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115956-13-3
Name:	Dolasetron mesylate
Article Data:	9

Formula:	C₂₀H₂₄N₂O₆S
Molecular Weight:	420.48
Synonyms:	(2alpha,6alpha,8alpha,9abeta)-Octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1H-indole-3-carboxylate monomethanesulfonate;MDL 73,147EF;
EINECS:	214-599-3
Melting Point:	278°
Boiling Point:	674.6 °C at 760 mmHg
Flash Point:	361.8 °C
Appearance:	white to off-white powder
Risk Codes:	R20/21/22
PSA:	134.38000
LogP:	2.97740

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Specification

The systematic name of Dolasetron mesylate is (2R,6R,8R,9aS)-3-oxooctahydro-2H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate methanesulfonate (1:1). With the CAS registry number 115956-13-3, it is also named as Indole-3-carboxylic acid, ester with (8R)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one, monomethanesulfonate. The product's category is Antiemetic.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Flash Point: 361.8 °C; (7)Enthalpy of Vaporization: 104.06 kJ/mol; (8)Boiling Point: 674.6 °C at 760 mmHg; (9)Vapour Pressure: 4.06E-19 mmHg at 25°C; (10)Rotatable Bond Count: 3; (11)Tautomer Count: 6; (12)Exact Mass: 420.135507; (13)MonoIsotopic Mass: 420.135507; (14)Topological Polar Surface Area: 125; (15)Heavy Atom Count: 29; (16)Complexity: 627.

People can use the following data to convert to the molecule structure.
1. SMILES:CS(O)(=O)=O.O=C5CN4[C@@H]1C[C@H]5C[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
2. InChI:InChI=1/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)/t11-,12+,13-,14-;

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	165mg/kg (165mg/kg)		Drugs of the Future. Vol. 18, Pg. 506, 1993.
mouse	LD50	oral	545mg/kg (545mg/kg)		Drugs of the Future. Vol. 18, Pg. 506, 1993.
women	TDLo	intravenous	2400ug/kg/10M (2.4mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: HEADACHE	Biopharmaceutics & Drug Disposition. Vol. 18, Pg. 361, 1997.
women	TDLo	oral	2400ug/kg (2.4mg/kg)	BEHAVIORAL: HEADACHE GASTROINTESTINAL: DECREASED MOTILITY OR CONSTIPATION GASTROINTESTINAL: OTHER CHANGES	Biopharmaceutics & Drug Disposition. Vol. 18, Pg. 361, 1997.