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| CAS No.: | 105826-92-4 |
|---|---|
| Name: | Tropisetron hydrochloride |
| Molecular Structure: | |
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| Formula: | C17H20N2O2.HCl |
| Molecular Weight: | 320.8138 |
| Synonyms: | 1H-Indole-3-carboxylicacid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, monohydrochloride(9CI);1H-Indole-3-carboxylic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester,monohydrochloride, endo-;Novaban;Tropisetron hydrochloride;Tropisetron HCl; |
| EINECS: | 630-417-9 |
| Melting Point: | 283-285 ºC |
| Boiling Point: | 448.5 ºC at 760 mmHg |
| Flash Point: | 225 ºC |
| Solubility: | Soluble in water |
| PSA: | 41.90000 |
| LogP: | 2.83000 |
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Specification
The CAS registry number of Tropisetronhydrochloride is 105826-92-4. The systematic name is (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate hydrochloride. In addition, the molecular formula is C17H21ClN2O2. What's more, it is a kind of white to off-white crystalline solid and belongs to the classes of Antiemetic; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. And it should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.55; (2)#H bond acceptors: 4; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 45.33 Å2; (6)Flash Point: 240.2 °C; (7)Enthalpy of Vaporization: 75.09 kJ/mol; (8)Boiling Point: 473.6 °C at 760 mmHg; (9)Vapour Pressure: 2.29E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CN4[C@@H]1CC[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
(2)InChI: InChI=1/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,18H,6-9H2,1H3;1H/t11-,12+,13+;
(3)InChIKey: XIEGSJAEZIGKSA-LUNMCBQDBP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 37900ug/kg (37.9mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2445, 1998. | |
| mouse | LD50 | oral | 487mg/kg (487mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2445, 1998. | |
| rat | LD50 | intravenous | 31400ug/kg (31.4mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2445, 1998. | |
| rat | LD50 | oral | 265mg/kg (265mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2445, 1998. |