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| CAS No.: | 133454-47-4 |
|---|---|
| Name: | Iloperidone |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C24H27FN2O4 |
| Molecular Weight: | 426.488 |
| Synonyms: | );Iloperidone(Fanapt) |
| EINECS: | 603-745-5 |
| Density: | 1.204 g/cm3 |
| Melting Point: | 118-120°C |
| Boiling Point: | 593.7 °C at 760 mmHg |
| Flash Point: | 312.8 °C |
| Hazard Symbols: | F,T |
| Risk Codes: | 11-23/24/25-39/23/24/25 |
| Safety: | 16-36/37-45 |
| PSA: | 64.80000 |
| LogP: | 4.76450 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
- 173606-50-3BOC-10-AMINODECANOIC ACID
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 58113-30-7
4-(3-chloropropoxy)-3-methoxyacetophenone
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| Stage #1: 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride With sodium hydroxide In water at 25 - 30℃; for 0.25h; Industrial scale; Green chemistry; Stage #2: 4-(3-chloropropoxy)-3-methoxyacetophenone In water at 25 - 30℃; for 0.25h; Industrial scale; Green chemistry; Stage #3: With tetrabutylammomium bromide In n-heptane; water at 65 - 70℃; Reagent/catalyst; Solvent; Temperature; Concentration; Time; Industrial scale; Green chemistry; | 95% |
| With sodium hydrogencarbonate In toluene; acetonitrile at 76℃; for 6h; Temperature; | 90.5% |
| With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 16h; |
- 133454-55-4
4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-propoxy]-3-methoxy-α-methylbenzenemethanol
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| With oxygen at 120℃; for 10h; Green chemistry; | 90% |
- 3245-49-6
1-[4-(3-bromopropoxy)-3-methoxyphenyl]ethanone
- 84163-46-2
(2,4-difluorophenyl)(4-piperidinyl)methanone oxime
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| With potassium iodide; lithium hydroxide In ethanol; water at 70℃; for 2h; Temperature; Solvent; Reagent/catalyst; | 88.76% |
- 917-64-6
methyl magnesium iodide
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| Stage #1: methyl magnesium iodide; 4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-benzonitrile With copper(l) chloride In diethyl ether; toluene for 2h; Reflux; Stage #2: With sulfuric acid; water In diethyl ether; toluene at 25℃; for 2h; Reflux; Stage #3: With sodium carbonate In diethyl ether; water; toluene | 70% |
- 329977-73-3
3-(1-(3-chloropropyl)piperidin-4-yl)-6-fluorobenzo[d]isoxazole
- 498-02-2
1-(3-methoxy-4-hydroxyphenyl)ethanone
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| With lithium hydroxide In dichloromethane; water at 180℃; under 33753.4 Torr; Solvent; Flow reactor; | 64% |
| With potassium carbonate In butanone at 78 - 80℃; |
- 58113-30-7
4-(3-chloropropoxy)-3-methoxyacetophenone
- 584-08-7
potassium carbonate
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
A
- 1400590-28-4
3-(4-acetyl-2-methoxyphenoxy)propyl 4-(6-fluorobenzo[d]isoxazol-3-yl)piperidine-1-carboxylate
B
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide | A 20% B 58% |
- 58113-30-7
4-(3-chloropropoxy)-3-methoxyacetophenone
- 584-08-7
potassium carbonate
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| In N-methyl-acetamide | |
| In N-methyl-acetamide | 5.0 g (58%) |
| 5.0 g (58%) |
- 58113-30-7
4-(3-chloropropoxy)-3-methoxyacetophenone
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 60 - 85 °C 1.2: 0 - 30 °C 2.1: triethylamine / methanol View Scheme |
- 498-02-2
1-(3-methoxy-4-hydroxyphenyl)ethanone
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 2.1: potassium carbonate / acetonitrile / 60 - 85 °C 2.2: 0 - 30 °C 3.1: triethylamine / methanol View Scheme | |
| Multi-step reaction with 2 steps 1.1: potassium carbonate / acetone / 20 h / Reflux 2.1: sodium hydroxide / water / 0.25 h / 25 - 30 °C / Industrial scale; Green chemistry 2.2: 0.25 h / 25 - 30 °C / Industrial scale; Green chemistry 2.3: 65 - 70 °C / Industrial scale; Green chemistry View Scheme | |
| Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 25 - 30 °C / Industrial scale; Green chemistry 2.1: sodium hydroxide / water / 0.25 h / 25 - 30 °C / Industrial scale; Green chemistry 2.2: 0.25 h / 25 - 30 °C / Industrial scale; Green chemistry 2.3: 65 - 70 °C / Industrial scale; Green chemistry View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 25 - 30 °C / Industrial scale; Green chemistry 2: N,N-dimethyl-formamide View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 20 h / Reflux 2: N,N-dimethyl-formamide View Scheme |
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
- 133454-47-4
iloperidone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: potassium carbonate / acetonitrile / 60 - 85 °C 1.2: 0 - 30 °C 2.1: triethylamine / methanol View Scheme |
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Specification
1. Introduction of Iloperidone
Iloperidone is one kind of white to off-white small crystalline powder. The IUPAC Name of this chemical is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] propoxy]-3-methoxyphenyl]ethanone.
Iloperidone belongs to APIS;Aromatics;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals. Besides, its Classification Code is Antipsychotic.
2. Properties of Iloperidone
Physical properties about Iloperidone are:
(1)Boiling point: 593.7 °C at 760 mmHg; (2)Flash Point: 312.8 °C; (3)Density: 1.204 g/cm3; (4)Surface Tension: 45.2 dyne/cm; (5)Enthalpy of Vaporization: 88.5 kJ/mol; (6)Vapour Pressure: 4.6E-14 mmHg at 25°C; (7)XLogP3-AA: 4.1; (8)H-Bond Donor: 0; (9)H-Bond Acceptor: 7; (10)XLogP3-AA: 4.1; (11)H-Bond Donor: 0; (12)H-Bond Acceptor: 7; (13)Rotatable Bond Count: 8; (14)Tautomer Count: 2; (15)Exact Mass: 426.195486; (16)MonoIsotopic Mass: 426.195486; (17)Topological Polar Surface Area: 64.8; (18)Heavy Atom Count: 31; (19)Formal Charge: 0; (20)Complexity: 586; (21)Isotope Atom Count: 0; (22)Defined Atom Stereocenter Count: 0; (23)Undefined Atom Stereocenter Count: 0; (24)Defined Bond Stereocenter Count: 0; (25)Undefined Bond Stereocenter Count: 0; (26)Covalently-Bonded Unit Count: 1; (27)Feature 3D Acceptor Count: 4; (28)Feature 3D Cation Count: 1; (29)Feature 3D Ring Count: 4; (30)Effective Rotor Count: 9.2; (31)Conformer Sampling RMSD: 1; (32)CID Conformer Count: 428.
3. Structure Descriptors of Iloperidone
(1)Canonical SMILES: CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
(2)InChI: InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
(3)InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
4. Uses of Iloperidone
Iloperidone is an antipsychotic. Iloperidone is Combined dopamine (D2) and serotonin (5HT2) receptor antagonist. In addition, it is also an atypical, negative symptom antipsychotic agent. Iloperidone is an atypical antipsychotic for the treatment of schizophrenia. It was approved by the U.S. Food and Drug Administration (FDA) for use in the United States on May 6, 2009.R46:May cause heritable genetic damage.