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132813-14-0

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132813-14-0 Usage

Uses

2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is an intermediate in the synthesis of Blonanserin (B595850), a 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic.

Check Digit Verification of cas no

The CAS Registry Mumber 132813-14-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,3,2,8,1 and 3 respectively; the second part has 2 digits, 1 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 132813-14:
(8*1)+(7*3)+(6*2)+(5*8)+(4*1)+(3*3)+(2*1)+(1*4)=100
100 % 10 = 0
So 132813-14-0 is a valid CAS Registry Number.
InChI:InChI=1/C17H17ClFN/c18-17-11-15(12-7-9-13(19)10-8-12)14-5-3-1-2-4-6-16(14)20-17/h7-11H,1-6H2

132813-14-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:132813-14-0 SDS

132813-14-0Synthetic route

4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctane[b]pyridine-(1H)-ketone
132812-72-7

4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctane[b]pyridine-(1H)-ketone

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
With trichlorophosphate95%
With phosphorus pentachloride In N,N-dimethyl-formamide at 5 - 15℃; for 3h;93.6%
With hydrogenchloride In water; acetic anhydride at 10 - 20℃; for 6h; Cooling with ice; Green chemistry;93.24%
cycloactanone
502-49-8

cycloactanone

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 64 percent / PPA / Heating
2: 95 percent / POCl3
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
2: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
3-(4-fluorophenyl)-3-oxopropionitrile
4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 64 percent / PPA / Heating
2: 95 percent / POCl3
View Scheme
Multi-step reaction with 3 steps
1: methanesulfonic acid / water / 3 h / 65 - 70 °C
2: methanesulfonic acid / water / 2 h / 110 - 115 °C
3: Dichlorophenylphosphine / 4 h / 155 - 160 °C
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
2: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
3-(4-fluorophenyl)-3-oxopropanamide

3-(4-fluorophenyl)-3-oxopropanamide

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: methanesulfonic acid / water / 2 h / 110 - 115 °C
2: Dichlorophenylphosphine / 4 h / 155 - 160 °C
View Scheme
methyl 4-flurobenzoate
403-33-8

methyl 4-flurobenzoate

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium hexamethyldisilazane / toluene; tetrahydrofuran / -5 - 0 °C / Large scale
2: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
3: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
Multi-step reaction with 3 steps
1: sodium hydride / tert-butyl methyl ether; water / 90 °C
2: toluene-4-sulfonic acid; phosphoric acid / toluene / Reflux; Dean-Stark; Large scale
3: P,P-dichlorophenylphosphine oxide / toluene; dichloromethane / 80 - 148 °C / Large scale
View Scheme
4-ethylpiperazine
5308-25-8

4-ethylpiperazine

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

blonanserin

blonanserin

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 70℃; for 5h;98.6%
Stage #1: 4-ethylpiperazine; 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine With sodium t-butanolate In toluene at 10℃; under 75.0075 Torr; for 0.0333333h; Inert atmosphere;
Stage #2: With palladium diacetate; triphenylphosphine In toluene at 70℃; under 75.0075 Torr; for 7h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;
89.12%
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In toluene at 75 - 85℃; for 3h; Large scale;88%
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine 1-oxide
143213-96-1

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine 1-oxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In chloroform97%
1-t-Butoxycarbonylpiperazine
57260-71-6

1-t-Butoxycarbonylpiperazine

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(piperazine-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(piperazine-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
Stage #1: 1-t-Butoxycarbonylpiperazine; 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine With potassium iodide In N,N-dimethyl-formamide for 12h; Reflux;
Stage #2: With hydrogenchloride In N,N-dimethyl-formamide at 30℃; for 2h; Temperature; Solvent; Reagent/catalyst;
80%
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol
848301-81-5

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
6: 85 percent / H2 / PtO2 / ethanol
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridin-8-ol

2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2,10-dichloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine
143213-95-0

2,10-dichloro-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

formic acid 2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridin-8-yl ester

formic acid 2-chloro-4-(4-fluoro-phenyl)-5,6,7,8-tetrahydro-cycloocta[b]pyridin-8-yl ester

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol
848301-82-6

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
6: 85 percent / H2 / PtO2 / ethanol
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
6: 85 percent / H2 / PtO2 / ethanol
7: resolution using CHIRACEL OJ column
View Scheme
2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

2-(4-ethyl-piperazin-1-yl)-4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: 97 percent / m-CPBA / CHCl3
2: 97 percent / POCl3; Et3N / CHCl3
3: 84 percent / DBU / dimethylsulfoxide
4: 99 percent / SeO2 / dioxane
5: 49 percent / HCl / methanol
6: 85 percent / H2 / PtO2 / ethanol
7: resolution using CHIRACEL OJ column
View Scheme
piperazine
110-85-0

piperazine

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(piperazine-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

2-(piperazine-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

Conditions
ConditionsYield
With potassium iodide at 165 - 170℃; for 8h;8.5 g
4-ethylpiperazine
5308-25-8

4-ethylpiperazine

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
132813-14-0

2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

blonanserin sulfate

blonanserin sulfate

Conditions
ConditionsYield
Stage #1: 4-ethylpiperazine; 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine With sodium t-butanolate In toluene at 10℃; under 75.0075 Torr; for 0.0333333h; Inert atmosphere;
Stage #2: With palladium diacetate; triphenylphosphine In toluene at 70℃; under 75.0075 Torr; for 7h; Inert atmosphere;
Stage #3: With sulfuric acid In ethanol; toluene at 0 - 10℃; for 0.5h; Inert atmosphere;
6.76 g

132813-14-0Relevant articles and documents

Method for preparing blonanserin intermediate (BN-04)

-

Paragraph 0025-0035, (2019/12/25)

The invention discloses a preparation method of a key Bnanserin intermediate (BN-04). The method comprises the following steps: reacting 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctanopyridine-2(1H)-ketone (BN-03) with a chlorinating reagent hydrochloric acid in acetic anhydride at a low temperature, and after the reaction, recovering a solvent under reduced pressure; cooling to below 50 DEGC, adding dichloromethane and water, adjusting the pH value with ammonia water, layering, drying with anhydrous sodium sulfate, and recovering the dichloromethane to be clean under reduced pressure; adding a proper amount of ethanol to be completely dissolved, cooling, crystallizing and filtering to obtain 2-chloro-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctanopyridine (BN-04). Compared withthe prior art, cheap and high-quality hydrogen chloride is taken as a chlorinating reagent, a high-temperature (170 DEG C) reaction is avoided, the generation of impurities is reduced, repeated recrystallization in the refining process is avoided, and acetic anhydride can be repeatedly used as a reaction solvent. Green, safe and environment-friendly modern production can be realized.

Blonanserin and preparation method thereof

-

Paragraph 0087; 0088; 0093; 0098; 0103; 0108, (2017/07/21)

The invention relates to Blonanserin and a preparation method thereof. The preparation method comprises the following specific steps that firstly, the compound shown in the formula III is reacted with a chlorinating agent, namely phosphenylic oxychloride, and the compound shown in the formula II is obtained; secondly, in the presence of potassium iodide, the compound shown in the formula II is reacted with N-ethylpiperazine, and the compound shown in the formula I, namely Blonanserin, is obtained. The preparation method has the advantages shown in the description.

Method for Preparing Blonancerin with Mild Condition

-

Paragraph 0046; 0047; 0048, (2016/10/10)

The present invention provides a novel producing method of blonanserin. A producing method of the present invention has mild reaction temperature and short reaction time, can produce high-purity and high-yield blonanserin and is suitable for mass producti

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