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| CAS No.: | 115956-13-3 |
|---|---|
| Name: | Dolasetron mesylate |
| Molecular Structure: | |
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| 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. |