CAS No.133454-47-4,Iloperidone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	133454-47-4
Name:	Iloperidone
Article Data:	23

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

Synthetic route

: 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

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

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

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

: 4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-benzonitrile

: 133454-47-4
iloperidone

Conditions

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

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

Conditions	Yield
In N,N-dimethyl-formamide	A 20% B 58%

...Expand

: 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

Conditions	Yield
In N-methyl-acetamide
In N-methyl-acetamide	5.0 g (58%)
	5.0 g (58%)

...Expand

: 58113-30-7
4-(3-chloropropoxy)-3-methoxyacetophenone

: 133454-47-4
iloperidone

Conditions

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

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

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

Raw Materials

84163-77-9

151719-92-5

534-17-8

84163-13-3

498-02-2

121-33-5

109-70-6

58113-30-7

Downstream Products

133454-55-4

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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.