- 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole
- 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride
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Cas Database |
| Name |
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride |
EINECS | 1806241-263-5 |
| CAS No. | 84163-13-3 | Density | 1.42g/cm3 at 20℃ |
| PSA | 38.06000 | LogP | 3.56470 |
| Solubility | N/A | Melting Point |
293-295 °C |
| Formula | C12H13FN2O.HCl | Boiling Point | 387.3 °C at 760 mmHg |
| Molecular Weight | 256.707 | Flash Point | 188 °C |
| Transport Information | N/A | Appearance | white or off-white crystal |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)-, monohydrochloride (9CI);4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidinehydrochloride;6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride;6-Fluoro-3-(4-piperidinyl)benzisoxazole hydrochloride;6-Fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride;6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole HCl;6-Fluoro-3-(4-piperidinyl)-1, 2-benzisoxazole hydrochloride; |
Article Data | 9 |
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride Synthetic route
- 84163-46-2
(2,4-difluorophenyl)(4-piperidinyl)methanone oxime
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| With N-methylcyclohexylamine; potassium tert-butylate In water; toluene for 6h; Reflux; | 97.8% |
| Stage #1: (2,4-difluorophenyl)(4-piperidinyl)methanone oxime With potassium hydroxide In water; toluene for 6h; Reflux; Inert atmosphere; Stage #2: With hydrogenchloride In ethanol; water at 70 - 80℃; Temperature; | 96.33% |
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: (2,4-Difluoro-phenyl)-piperidin-4-yl-methanone hydrochloride With hydroxylamine hydrochloride; potassium hydroxide In methanol Stage #2: With potassium hydroxide In methanol at 40 - 45℃; for 12h; Stage #3: With hydrogenchloride In methanol; water at 0 - 30℃; for 2h; pH=< 1; Solvent; Reagent/catalyst; Temperature; Concentration; | 90.4% |
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; N-methylcyclohexylamine / ethanol / 12 h / 60 °C 2: potassium tert-butylate; N-methylcyclohexylamine / water; toluene / 6 h / Reflux View Scheme |
- 84163-41-7
6-fluoro-3-(1-formyl-4-piperidinyl)-1,2-benzisoxazole
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol for 3h; Heating; Yield given; | |
| With hydrogenchloride In methanol; ethanol; benzene | 1.25 g (31.8%) |
| With hydrogenchloride |
- 84162-94-7
1-formyl-4-(2,4-difluorobenzoyl)piperidine oxime
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaH / dimethylformamide / 4 h / 70 - 75 °C 2: aq. HCl / ethanol / 3 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide / isopropyl alcohol; water 2: hydrogenchloride View Scheme |
- 416852-17-0
6-fluoro-3-(1-methylpiperidin-4-yl)benzisoxazole
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| With 2-Chloroethyl chloroformate; triethylamine In 1,2-dichloro-ethane at 0 - 20℃; |
- 84163-43-9
1-formylisonipecotoyl chloride
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: aluminum (III) chloride 2: hydrogenchloride; hydroxylamine hydrochloride / isopropyl alcohol; water 3: potassium hydroxide / isopropyl alcohol; water 4: hydrogenchloride View Scheme |
- 498-94-2
isonipecotic acid
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: acetic anhydride 2: thionyl chloride 3: aluminum (III) chloride 4: hydrogenchloride; hydroxylamine hydrochloride / isopropyl alcohol; water 5: potassium hydroxide / isopropyl alcohol; water 6: hydrogenchloride View Scheme |
- 84163-42-8, 67659-34-1, 67659-33-0
1-Formylisonipecotic acid
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: thionyl chloride 2: aluminum (III) chloride 3: hydrogenchloride; hydroxylamine hydrochloride / isopropyl alcohol; water 4: potassium hydroxide / isopropyl alcohol; water 5: hydrogenchloride View Scheme |
- 84162-80-1
4-(2,4-difluorobenzoyl)-1-piperidinecarboxaldehyde
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride; hydroxylamine hydrochloride / isopropyl alcohol; water 2: potassium hydroxide / isopropyl alcohol; water 3: hydrogenchloride View Scheme |
- 135634-18-3
(2,4-difluorophenyl)-piperidin-4-yl-methanone oxime hydrochloride
- 84163-13-3
6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: (2,4-difluorophenyl)-piperidin-4-yl-methanone oxime hydrochloride With potassium hydroxide In methanol for 2.5h; Heating; Stage #2: With hydrogenchloride In water; acetone at 20℃; for 0h; pH=2 - 3; | 35 g |
6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride Specification
The systematic name of this chemical is 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole hydrochloride (1:1). With the CAS registry number 84163-13-3, it is also named as 6-Fluoro-3-(4-piperidinyl)-1,2-benzoxazole hydrochloride. The product's categories are APIs intermediate; oxazole & isoxazole; (intermediate of risperidone). It is white or off-white crystal which is used as intermediate of Ziprasidone and Perospirone.
The other characteristics of 1,2-Benzisoxazole,6-fluoro-3-(4-piperidinyl)-, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 29.27 ?2; (7)Flash Point: 188 °C; (8)Enthalpy of Vaporization: 64.88 kJ/mol; (9)Boiling Point: 387.3 °C at 760 mmHg; (10)Vapour Pressure: 2.23E-06 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.Fc3ccc1c(onc1C2CCNCC2)c3
2. InChI:InChI=1/C12H13FN2O.ClH/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8;/h1-2,7-8,14H,3-6H2;1H
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