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| CAS No.: | 508233-74-7 |
|---|---|
| Name: | Vortioxetine |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C18H22N2S |
| Molecular Weight: | 298.452 |
| Synonyms: | 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine;Lu AA 21004; |
| EINECS: | 823-919-6 |
| Density: | 1.164 g/cm3 |
| Boiling Point: | 424.833 °C at 760 mmHg |
| Flash Point: | 210.732 °C |
| PSA: | 40.57000 |
| LogP: | 4.25800 |
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Specification
The Vortioxetine, with the CAS registry number 508233-74-7, is also known as Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-. This chemical's molecular formula is C18H22N2S and molecular weight is 298.45. What's more, its systematic name is 1-{2-[(2,4-Dimethylphenyl)sulfanyl]phenyl}piperazine. Its classification code is Antidepressant, anxiolytic. This chemcial is an experimental drug currently under development by Lundbeck and Takeda for the treatment of major depressive disorder (MDD) and generalized anxiety disorder (GAD).
Physical properties of Vortioxetine are: (1)ACD/LogP: 3.371; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 14.17; (7)ACD/KOC (pH 5.5): 2.72; (8)ACD/KOC (pH 7.4): 107.21; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.57 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 92.731 cm3; (15)Molar Volume: 256.485 cm3; (16)Polarizability: 36.761×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 210.732 °C; (20)Enthalpy of Vaporization: 67.939 kJ/mol; (21)Boiling Point: 424.833 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c1ccccc1N2CCNCC2)c3ccc(cc3C)C
(2)Std. InChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
(3)Std. InChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-N