CAS No.89565-68-4,Tropisetron Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	89565-68-4
Name:	Tropisetron
Article Data:	3

Formula:	C₁₇H₂₀N₂O₂
Molecular Weight:	284.358
Synonyms:	1H-Indole-3-carboxylicacid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-;ICS 205-930;ICS205930;Navoban;1H-Indole-3-carboxylicacid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester;
EINECS:	1806241-263-5
Density:	1.26 g/cm³
Melting Point:	201-202 °C
Boiling Point:	448.5 °C at 760 mmHg
Flash Point:	225 °C
Solubility:	Soluble in water
Appearance:	white powder
PSA:	83.80000
LogP:	4.38640

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Specification

The Tropisetron is an organic compound with the formula C₁₇H₂₀N₂O₂. The IUPAC name of this chemical is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate. With the CAS registry number 89565-68-4, it is also named as 1H-indole-3-carboxylic acid, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester. The product's classification codes are Antiemetics; Autonomic Agents; Central Nervous System Agents; Gastrointestinal Agents; Neurotransmitter Agents; Peripheral Nervous System Agents; Serotonin Agents; Serotonin antagonists.

The Tropisetron is a serotonin 5-HT3 receptor antagonist used mainly as an antiemetic to treat nausea and vomiting following chemotherapy, although it has been used experimentally as an analgesic in cases of fibromyalgia. The drug is available in a 5 mg oral preparation or in 2 mg intravenous form. It is marketed by Novartis in Europe, Australia, New Zealand, Japan, South Korea and the Philippines as Navoban, but is not available in the U.S. It is also available from Novell Pharmaceutical Laboratories and marketed in several Asian countries as setrovel.

Physical properties about Tropisetron are: (1)ACD/LogP: 3.55; (2)ACD/LogD (pH 5.5): 0.47; (3)ACD/LogD (pH 7.4): 1.04; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.68; (7)ACD/KOC (pH 7.4): 6.34; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 45.33 Å²; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 81.49 cm³; (14)Molar Volume: 224.9 cm³; (15)Polarizability: 32.3×10^-24cm³; (16)Surface Tension: 56.6 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 225 °C; (19)Enthalpy of Vaporization: 70.7 kJ/mol; (20)Boiling Point: 448.5 °C at 760 mmHg; (21)Vapour Pressure: 3.09E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CN4[C@@H]1CC[C@H]4C[C@H](C1)OC(=O)c3cnc2ccccc23
(2)InChI: InChI=1/C17H20N2O2/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/t11-,12+,13+
(3)InChIKey: ZNRGQMMCGHDTEI-ITGUQSILBO
(4)Std. InChI: InChI=1S/C17H20N2O2/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/t11-,12+,13+
(5)Std. InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
women	TDLo	intravenous	800ug/kg/2D-I (0.8mg/kg)	VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Lancet. Vol. 1, Pg. 1494, 1987.