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Lurasidone

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Name

Lurasidone

EINECS 696-042-8
CAS No. 367514-87-2 Density 1.274 g/cm3
PSA 84.99000 LogP 4.19660
Solubility N/A Melting Point N/A
Formula C28H36N4O2S Boiling Point 623.377 °C at 760 mmHg
Molecular Weight 492.68 Flash Point 330.807 °C
Transport Information N/A Appearance white crystal powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 367514-87-2 (Lurasidone) Hazard Symbols N/A
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;

Article Data 21

Lurasidone 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 

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