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| CAS No.: | 367514-88-3 |
|---|---|
| Name: | Lurasidone hydrochloride |
| Article Data: | 14 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C28H36N4O2S.HCl |
| Molecular Weight: | 529.146 |
| Synonyms: | Lurasidone HCl;SM-13496;Latuda;N-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide;CHEMBL1615372;SMP-13496;EX-3125; |
| EINECS: | 682-423-6 |
| Melting Point: | 198-205°C |
| Flash Point: | 9℃ |
| Hazard Symbols: | F,T |
| Risk Codes: | 11-23/24/25-39/23/24/25 |
| Safety: | 7-16-36/37-45 |
| PSA: | 84.99000 |
| LogP: | 4.19660 |
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Specification
The Lurasidone hydrochloride with CAS registry number of 367514-88-3 is also known as N-(2-(4-(1,2-benzisothiazol-3-yl)-1-piperazinylmethyl)-1-cyclohexylmethyl)-2,3-bicyclo(2.2.1)heptanedicarboximide. The other registry number is 441351-20-8. In addition, the formula is C28H36N4O2S.HCl and the molecular weight is 529.18.
Physical properties about Lurasidone hydrochloride are: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 5; (4)Exact Mass: 528.232575; (5)MonoIsotopic Mass: 528.232575; (6)Topological Polar Surface Area: 85; (7)Heavy Atom Count: 36; (8)Formal Charge: 0; (9)Complexity: 804; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 6; (12)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=O.Cl
2. Isomeric SMILES: C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC
[C@@H](C7)[C@H]6C5=O.Cl
3. InChI: InChI=1S/C28H36N4O2S.ClH/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;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
4. InChIKey: NEKCRUIRPWNMLK-SCIYSFAVSA-N
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