CAS No.106266-06-2,Risperidone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106266-06-2
Name:	Risperidone
Article Data:	18

Formula:	C₂₃H₂₇FN₄O₂
Molecular Weight:	410.491
Synonyms:	Risperdal (TN);Risperidone;3-(2-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidino)ethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido(1,2-a)pyrimidin-4-one;Apexidone;BRN 4891881;HSDB 7580;Psychodal;R 64 766;Risperdal Consta;Risperidona;Rispolept;
EINECS:	600-733-1
Density:	1.383 g/cm³
Melting Point:	170 °C
Boiling Point:	572.4 °C at 760 mmHg
Flash Point:	300 °C
Solubility:	44.74mg/L(25 oC)
Appearance:	crystalline solid
Hazard Symbols:	T
Risk Codes:	25
Safety:	28-36-45
Transport Information:	UN 3249
PSA:	64.16000
LogP:	3.52830

Synthetic route

: 132961-05-8
C23H28F2N4O2

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With borax; sodium hydroxide In ethanol at 70℃; for 0.5h;	94.9%
With borax; potassium hydroxide In ethanol at 40 - 70℃; for 0.5h;	83.9%
With potassium hydroxide In ethanol; water at 80℃; for 1 - 5h; Product distribution / selectivity;

: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride

: 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate In methanol at 73 - 75℃; for 4 - 4.5h; Product distribution / selectivity;	93.6%
With sodium carbonate In water at 25 - 55℃; for 9h; Product distribution / selectivity;
With sodium carbonate In water; acetonitrile at 25 - 75℃; for 8h; Product distribution / selectivity;

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate In water at 110 - 120℃; for 0.666667h; Product distribution / selectivity;	93.2%
With sodium carbonate; potassium iodide In N,N-dimethyl-formamide at 80℃; for 10h; Temperature;	76.9%

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 84163-77-9
6-fluoro-3-(4-piperidinyl)benzo[d]isoxazole

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate In methanol at 73 - 75℃; for 4 - 4.5h; Product distribution / selectivity;	92.8%
With N-ethyl-N,N-diisopropylamine In methanol at 45 - 50℃; for 70 - 100h; Product distribution / selectivity;	77.8%
With sodium carbonate In water at 85 - 90℃; for 4h;	73%
With potassium iodide; sodium carbonate In water; isopropyl alcohol

: 885706-66-1
3-(2-iodoethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With potassium carbonate In acetone for 6h; Heating / reflux;	87.4%

: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride

: 135634-18-3
(2,4-difluorophenyl)-piperidin-4-yl-methanone oxime hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium carbonate; potassium iodide In acetonitrile for 32h; Heating / reflux;	81%
With potassium carbonate; potassium iodide In acetonitrile for 30h; Heating / reflux;	79%
With potassium carbonate; potassium iodide In DMF (N,N-dimethyl-formamide) at 95 - 100℃; for 18h;	77%
With potassium carbonate; potassium iodide In 4-methyl-2-pentanone at 100 - 105℃; for 30h;	73%

: 599173-41-8
3-{2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-piperidin-1-yl]-vinyl}-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With sodium cyanoborohydride; acetic acid In ethanol at 20℃; for 2.5h;	70.9%

: 63234-80-0
3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

: 2,4-difluorophenyl-(4-piperidinyl)methanone oxime hydrochloride

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
With potassium hydroxide In water at 120 - 130℃; for 1.5h;	40%

: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride

: 84163-46-2
(2,4-difluorophenyl)(4-piperidinyl)methanone oxime

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
Stage #1: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride; 2,4-difluorophenyl-4-piperidinylmethanone oxime With sodium carbonate; potassium iodide In isopropyl alcohol at 20 - 82℃; for 4.16667h; Heating / reflux; Stage #2: With potassium hydroxide In water; isopropyl alcohol at 30 - 40℃; for 6h;	99.4 %Chromat.
Stage #1: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride; 2,4-difluorophenyl-4-piperidinylmethanone oxime With sodium carbonate; potassium iodide In isopropyl alcohol at 20 - 82℃; for 5.16667h; Heating / reflux; Stage #2: With piperidine In isopropyl alcohol at 20 - 30℃; for 12h;
Stage #1: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride; 2,4-difluorophenyl-4-piperidinylmethanone oxime With sodium carbonate; potassium iodide In isopropyl alcohol at 20 - 82℃; for 5.16667h; Heating / reflux; Stage #2: With sodium hydroxide In water; isopropyl alcohol at 25 - 30℃; for 12h;
Stage #1: 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one monohydrochloride; 2,4-difluorophenyl-4-piperidinylmethanone oxime With sodium hydroxide; potassium iodide In isopropyl alcohol at 20 - 82℃; for 5.16667h; Heating / reflux; Stage #2: With sodium hydroxide In water; isopropyl alcohol at 23 - 30℃; for 12h;

: 158697-66-6
C23H28F2N4O2

: 106266-06-2
Risperidone

Conditions

Conditions	Yield
In acetonitrile

Raw Materials

Downstream Products

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History

The drug of Risperidone was developed by Janssen-Cilag and first released in 1994. In 1993, Risperidone was approved by the United States Food and Drug Administration (FDA) for the treatment of schizophrenia. On August 22, 2007, risperidone was approved as the only drug agent available for treatment of schizophrenia in youth ages 13–17; it was also approved for treatment of bipolar disorder in youth and children ages 10–17 at the same day, joining lithium.

Specification

The CAS registry number of Risperidone is 106266-06-2. In addition, the molecular formula is C₂₃H₂₇FN₄O₂. The IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. What's more, it contains the functional groups of benzisoxazole and piperidine as part of its molecular structure. And it is associated with significant weight gain and metabolic problems, as well as tardive dyskinesia and neuroleptic malignant syndrome.

Physical properties about Risperidone are:
(1)ACD/LogP: 2.68; (2)ACD/LogD (pH 5.5): 0.179; (3)ACD/LogD (pH 7.4): 1.886; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 10.314; (6)ACD/KOC (pH 5.5): 2.159; (7)ACD/KOC (pH 7.4): 110.125; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 61.94 Å²; (11)Index of Refraction: 1.677; (12)Molar Refractivity: 111.747 cm³; (13)Molar Volume: 296.84 cm³; (14)Polarizability: 44.3 ×10^-24cm³; (15)Surface Tension: 51.106 dyne/cm; (16)Density: 1.383 g/cm³; (17)Flash Point: 299.966 °C; (18)Enthalpy of Vaporization: 85.804 kJ/mol; (19)Boiling Point: 572.382 °C at 760 mmHg.

Preparation of Risperidone:
The preparation can start from the acylation of 4-formyl chloride-1-acetylpiperidine with benzoisooxazole in the presence of catalyst aluminium trichloride. Through deacetylation by hydrochloric acid and cyclization reaction you can get a benzoisooxazole derivative. Then the benzoisooxazole derivative can react with 3-chloroethyl-2-methyl-4H-pyrido[1,2-α ]pyrimidine-4-one hydrochloride to give the desired product in the presence of sodium carbonate, potassium iodide and dimethylcarboxamide. The reaction temperature should be controlled at 85-90 °C with heating. And the yield is about 46%.

Uses of Risperidone:
It is used to treat schizophrenia (including adolescent schizophrenia), schizoaffective disorder, the mixed and manic states associated with bipolar disorder, and irritability in people with autism. In addition, it was reported to successfully treat the symptoms of phencyclidine (PCP) psychosis due to acute intoxication and chronic use.

When you are using Risperidone, please be cautious about it as the following:
This chemical is toxic if swallowed. hen you are using it, wear suitable protective clothing. If contact it with skin, wash it immediately with plenty of ... (to be specified by the manufacturer). Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
(2)InChI: InChI=1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
(3)InChIKey: RAPZEAPATHNIPO-UHFFFAOYAV

The toxicity data of Risperidone is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	268ug/kg (0.268mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: TREMOR BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Annals of Pharmacotherpy. Vol. 30, Pg. 360, 1996.
dog	LD50	intravenous	14100ug/kg (14.1mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 244, Pg. 685, 1988.
dog	LD50	oral	18300ug/kg (18.3mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Kiso to Rinsho. Clinical Report. Vol. 27, Pg. 2991, 1993.
man	TDLo	oral	114ug/kg/2D-I (0.114mg/kg)	BEHAVIORAL: WAKEFULNESS BEHAVIORAL: EUPHORIA BEHAVIORAL: EXCITEMENT	American Journal of Psychiatry. Vol. 153, Pg. 1234, 1996.
man	TDLo	oral	429ug/kg (0.429mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	American Journal of Emergency Medicine. Vol. 16, Pg. 498, 1998.
man	TDLo	oral	429ug/kg/15D- (0.429mg/kg)	BRAIN AND COVERINGS: CHANGES IN SURFACE EEG BEHAVIORAL: ALTERATION OF OPERANT CONDITIONING BEHAVIORAL: ANOREXIA (HUMAN	Journal of Clinical Psychiatry. Vol. 58, Pg. 323, 1997.
man	TDLo	oral	3428ug/kg (3.428mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	Annals of Emergency Medicine. Vol. 22, Pg. 1908, 1993.
man	TDLo	oral	3857ug/kg (3.857mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE CARDIAC: PULSE RATE	Journal of Toxicology, Clinical Toxicology. Vol. 37, Pg. 893, 1999.
mouse	LD50	intravenous	26900ug/kg (26.9mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 244, Pg. 685, 1988.
mouse	LD50	oral	63100ug/kg (63.1mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 244, Pg. 685, 1988.
rat	LD50	intravenous	34300ug/kg (34.3mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Kiso to Rinsho. Clinical Report. Vol. 27, Pg. 2991, 1993.
rat	LD50	oral	56600ug/kg (56.6mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 244, Pg. 685, 1988.
rat	LD50	subcutaneous	98mg/kg (98mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Kiso to Rinsho. Clinical Report. Vol. 27, Pg. 2991, 1993.
women	TDLo	oral	400ug/kg (0.4mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP	American Journal of Emergency Medicine. Vol. 16, Pg. 498, 1998.
women	TDLo	oral	880ug/kg (0.88mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION)	American Journal of Emergency Medicine. Vol. 16, Pg. 498, 1998.
women	TDLo	oral	1840ug/kg (1.84mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: HEADACHE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Clinical Psychiatry. Vol. 56, Pg. 514, 1995.
women	TDLo	oral	2mg/kg (2mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Clinical Pyschopharmacology. Vol. 17, Pg. 325, 1997.
women	TDLo	oral	2200ug/kg (2.2mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Therapie. Vol. 52, Pg. 155, 1997.
women	TDLo	oral	648mg/kg/77W- (648mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Journal of Clinical Psychiatry. Vol. 59, Pg. 478, 1998.