Basic information
- CAS
1809325-45-8- Standard SMILES
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(C2=NS(=O)c3ccccc32)CC1- InChIKey
MDYJLJKDGQUHSJ-HTWOXQOSSA-N- Molecular formula
- C28H36N4O3S
- Average molar mass
- 508.7 g/mol
- Monoisotopic mass
- 508.2508122
Names & identifiers
- Preferred name
- Lurasidone Sulfoxide
- IUPAC
- (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
- English name
- MDYJLJKDGQUHSJ-HTWOXQOSSA-N
- Molecular formula
- C28H36N4O3S
- Molecular weight
- 508.68
Names & synonyms
Lurasidone Sulfoxide1809325-45-8Lurasidone metabolite M10UNII-QX95ZN7H2DQX95ZN7H2DID-14324(3aR,4S,7R,7aS)-2-(((1R,2R)-2-((4-(1-Oxidobenzo[d]isothiazol-3-yl)piperazin-1-yl)methyl)cyclohexyl)methyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-(((1R,2R)-2-((4-(1-oxido-1,2-benzisothiazol-3-yl)-1-piperazinyl)methyl)cyclohexyl)methyl)-, (3aR,4S,7R,7aS)-Lurasidone Impurity 11(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione(1S,2R,6S,7R)-4-[[(1R,2R)-2-[[4-(1-oxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione(3aR,4S,7R,7aS)-Hexahydro-2-[[(1R,2R)-2-[[4-(1-oxido-1,2-benzisothiazol-3-yl)-1-piperazinyl]methyl]cyclohexyl]methyl]-4,7-methano-1H-isoindole-1,3(2H)-dione
Show more names
lurasidone-19Lurasidone?sulphoxideLurasidone Impurity 10lurasidone impurity YHZZⅠ
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 934
Physicochemical properties
- Boiling point
- 704.4 · 704.4±70.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 7.14 · 7.14±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 95 ZN7H2D · QX95ZN7H2D
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesLurasidone Sulfoxide is an analogue of Lurasidone Hydrochloride (L474920), an antipsychotic used for treatment of schizophrenia.
Suppliers48 total
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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