6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole

Iupac Name：6-fluoro-3-piperidin-4-yl-1,2-benzoxazole

Molecular Weight：220.242823

Modify Date.: 2022-11-25 05:36

Introduction: An Intermediate in the synthesis of risperidone and iloperidone. 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

1.1 Name: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole
1.2 Synonyms: 1,2-Benzisoxazole, 6-fluoro-3-(4-piperidinyl)- 4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidine 6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZISOXAZOLE HCL 6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZISOXAZOLE(FOR RISPERIDONE&ILOPERIDONE) 6-FLUORO-3-(4-PIPERIDINYL)-1,2-BENZO[D]ISOXAZOLE 6-Fluoro-3-(4-piperidinyl)-1,2-benzoxazole 6-FLUORO-3-(4-PIPERIDYL)-1,2-BENZOISOXAZOLE HCL 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole 6-FLUORO-3-PIPERID-4-YL-1,2-BENZISOXAZOLE HCL 6-FLUORO-3-PIPERID-4-YL-1,2-BENZISOXAZOLE HYDROCHLORIDE 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole MFCD06658529

1.3 CAS No.: 84163-77-9

1.4 CID: 849421

1.5 EINECS(EC#): 617-540-3

1.6 Molecular Formula: C12H13FN2O (isomer)

1.7 Inchi: InChI=1S/C12H13FN2O/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

1.8 InChkey: MRMGJMGHPJZSAE-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CNCCC1C2=NOC3=C2C=CC(=C3)F

1.10 Isomers Smiles: C1CNCCC1C2=NOC3=C2C=CC(=C3)F

2. Properties

2.1 Density: 1.216

2.1 Melting point: 59-62°C

2.1 Boiling point: 359°C at 760 mmHg

2.1 Refractive index: 1.566

2.1 Flash Point: 170.9°C

2.1 Precise Quality: 220.10100

2.1 PSA: 38.06000

2.1 logP: 2.76270

2.1 Appearance: white crystalline powder

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: White Crystalline Powder

2.4 Color/Form: White to Yellow Solid

2.5 pKa: 9.74±0.10(Predicted)

2.6 StorageTemp: Keep in dark place,Inert atmosphere,Room temperature

3. Use and Manufacturing

3.1 Usage: An Intermediate in the synthesis of risperidone and iloperidone. 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Symbol: GHS06

4.1 Hazard Codes: Xi

4.1 Signal Word: Danger

4.1 Risk Statements: 25-36/37/38

4.1 Safety Statements: 45-26

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H301

4.1 RIDADR: UN 2811 6.1 / PGIII

4.1 Caution Statement: P301 + P310

4.1 WGK Germany: 3

4.1 RTECS: DL6425000

4.1 Safety: HazardClass:IRRITANT

4.2 Specification: White Crystalline Powder
usageEng:An Intermediate in the synthesis of risperidone and iloperidone.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. Synthesis Route

84163-77-9Total: 12 Synthesis Route

372-18-9 168 Suppliers

84163-77-9 109 Suppliers

Literatures:
EP2322520 A1, ;
Yield: null

498-94-2 300 Suppliers

84163-77-9 109 Suppliers

Literatures:
Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, , vol. 43, # 9 p. 1954 - 1957
Yield: null

84162-82-3 9 Suppliers

84163-77-9 109 Suppliers

Literatures:
EP2322520 A1, ;
Yield: null

View all

7. Precursor and Product

precursor:

84162-80-1

372-18-9

84162-82-3

84162-94-7

84163-41-7

84163-13-3

135634-18-3

84162-86-7

84163-43-9

59084-16-1

498-94-2

84163-42-8

product :

106266-06-2

144598-75-4

133454-47-4

1189516-65-1

1400590-28-4

8. Other Information

8.0 Metabolism: 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole is a known human metabolite of risperidone.

8.1 Mesh Entry Terms: 3-(4-piperidyl)-6-fluoro-1,2-benzisoxazole

8.2 Chemical Properties: White Crystalline Powder

8.3 Uses: An Intermediate in the synthesis of risperidone and iloperidone.

9. Computational chemical data

Molecular Weight: 220.242823g/mol
Molecular Formula: C₁₂H₁₃FN₂O
Compound Is Canonicalized: True
XLogP3-AA: 2
Exact Mass: 220.10119120
Monoisotopic Mass: 220.10119120
Complexity: 245
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 38.1
Heavy Atom Count: 16
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzIQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwAUAAAADQzBngwwhtLQAACpA6RyQgCCAAAkIAAomKE+TNoIJrqAlZOEMYBm0BmIyceYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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C12H13FN2O 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole CAS:84163-77-9

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11. Realated Product Infomation

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84163-13-3 6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride

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