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CAS No.: | 109889-09-0 |
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Name: | Granisetron |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C18H24N4O |
Molecular Weight: | 312.415 |
Synonyms: | 1H-Indazole-3-carboxamide,1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-, endo-;BRL 43694;BRL43964;Kevatril;1-Methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide; |
EINECS: | 686-533-5 |
Density: | 1.33 g/cm3 |
Boiling Point: | 532 °C at 760 mmHg |
Flash Point: | 275.6 °C |
PSA: | 50.16000 |
LogP: | 2.64720 |
Granisetron (CAS NO.109889-09-0) was developed by chemists working at the British drug company Beecham around 1988 and is available as a generic. It is produced by Roche Laboratories under the trade name Kytril. The drug was approved in the United Kingdom in 1991 and in United States in 1994 by the FDA.
The IUPAC name of Granisetron is 1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide. With the CAS registry number 109889-09-0, it is also named as 1H-Indazole-3-carboxamide,1-methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-, endo-. The product's categories are Pharmaceutical Intermediates; Intermediates; Organic Materials; Medical and Biological Chemical; API, and the other registry number is 121061-98-1. In addition, its molecular formula is C18H24N4O and molecular weight is 312.41.
The other characteristics of this product can be summarized as: (1)XLogP3-AA: 2.8; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 2; (5)Tautomer Count: 2; (6)Exact Mass: 312.195011; (7)MonoIsotopic Mass: 312.195011; (8)Topological Polar Surface Area: 50.2; (9)Heavy Atom Count: 23; (10)Complexity: 442; (11)Index of Refraction: 1.69; (12)Molar Refractivity: 89.8 cm3; (13)Molar Volume: 234.8 cm3; (14)Polarizability: 35.6×10-24cm3; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.33 g/cm3; (17)Flash Point: 275.6 °C; (18)Enthalpy of Vaporization: 80.77 kJ/mol; (19)Boiling Point: 532 °C at 760 mmHg; (20)Vapour Pressure: 2.12E-11 mmHg at 25 °C.
Preparation and Uses of Granisetron: it can be prepared by the reaction of 1-Methyl-1H-indazole-3-formyl chloride and 3-Amino-9-methyl-9-azabicyclo[3.3.1]nonane. Besides, this chemical is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy. Its main effect is to reduce the activity of the vagus nerve, which is a nerve that activates the vomiting center in the medulla oblongata. It does not have much effect on vomiting due to motion sickness and does not have any effect on dopamine receptors or muscarinic receptors.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c2nn(c1ccccc12)C)NC4CC3N(C(CCC3)C4)C
(2)InChI: InChI=1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
(3)InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
(5)Std. InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N