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| CAS No.: | 367514-87-2 |
|---|---|
| Name: | Lurasidone |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C28H36N4O2S |
| Molecular Weight: | 492.68 |
| Synonyms: | SM13496;(3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione;N-(2-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide; |
| EINECS: | 696-042-8 |
| Density: | 1.274 g/cm3 |
| Boiling Point: | 623.377 °C at 760 mmHg |
| Flash Point: | 330.807 °C |
| Appearance: | white crystal powder |
| PSA: | 84.99000 |
| LogP: | 4.19660 |
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Specification
The Lurasidone, with the CAS registry number 367514-87-2, is also known as N-(2-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide. It belongs to the product category of Pharmaceutical intermediate. This chemical's molecular formula is C28H36N4O2S and molecular weight is 492.68. What's more, its systematic name is (3aR,4S,7R,7aS)-2-((1R,2R)-2-(4-(1,2-Benzothiazol-3-yl)piperazin-1-ylmethyl)cyclohexylmethyl)hexahydro-4,7-methano-2H-isoindole-1,3-dione. Its classification code is Antipsychotic. This chemical is an atypical antipsychotic developed by Dainippon Sumitomo Pharma. It is currently pending approval for the treatment of bipolar disorder in the United States.
Physical properties of Lurasidone are: (1)ACD/LogP: 4.552; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 3.20; (6)ACD/BCF (pH 7.4): 234.41; (7)ACD/KOC (pH 5.5): 13.44; (8)ACD/KOC (pH 7.4): 985.69; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 84.99 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 138.833 cm3; (15)Molar Volume: 386.787 cm3; (16)Polarizability: 55.038×10-24cm3; (17)Surface Tension: 56.43 dyne/cm; (18)Density: 1.274 g/cm3; (19)Flash Point: 330.807 °C; (20)Enthalpy of Vaporization: 92.33 kJ/mol; (21)Boiling Point: 623.377 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(=O)[C@H]3[C@@H]1[C@@H]2CC[C@H]3C2)C[C@@H]4CCCC[C@H]4CN7CCN(c6nsc5ccccc56)CC7
(2)Std. InChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
(3)Std. InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N