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| CAS No.: | 135729-61-2 |
|---|---|
| Name: | Palonosetron |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C19H24N2O |
| Molecular Weight: | 296.412 |
| Synonyms: | 1H-Benz[de]isoquinolin-1-one,2-(1-azabicyclo[2.2.2]oct-3-yl)-2,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]-;(-)-Palonosetron;Palonosetron;Intermediates of Palonosetron; |
| EINECS: | 1312995-182-4 |
| Density: | 1.242 g/cm3 |
| Melting Point: | 87-88° |
| Boiling Point: | 470.414 °C at 760 mmHg |
| Flash Point: | 209.529 °C |
| PSA: | 23.55000 |
| LogP: | 3.33430 |
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Specification
The Palonosetron is an organic compound with the formula C19H24N2O. The IUPAC name of this chemical is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one. With the CAS registry number 135729-61-2, it is also named as 1H-benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, (3aS)-. Besides, it is a 5-HT3 antagonist which is used in the prevention and treatment of chemotherapy-induced nausea and vomiting (CINV).
Physical properties about Palonosetron are: (1)ACD/LogP: 2.61; (2)ACD/LogD (pH 5.5): -0.39; (3)ACD/LogD (pH 7.4): 0.81; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 9.97; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 23.55 Å2; (11)Index of Refraction: 1.645; (12)Molar Refractivity: 86.58 cm3; (13)Molar Volume: 238.6 cm3; (14)Polarizability: 34.32×10-24cm3; (15)Surface Tension: 56.6 dyne/cm; (16)Density: 1.24 g/cm3; (17)Flash Point: 209.5 °C; (18)Enthalpy of Vaporization: 73.3 kJ/mol; (19)Boiling Point: 470.4 °C at 760 mmHg; (20)Vapour Pressure: 5.07E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C5N([C@H]2C1CCN(CC1)C2)C[C@@H]4c3c5cccc3CCC4
(2)InChI: InChI=1/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1 CopyCopied ; (3)InChIKey: CPZBLNMUGSZIPR-NVXWUHKLBP
(4)Std. InChI: InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
(5)Std. InChIKey: CPZBLNMUGSZIPR-NVXWUHKLSA-N