CAS 84163-13-3

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Chemistry

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Also known as: 84163-13-3, R-56109 hydrochloride, 6-fluoro-3-(4-piperidyl)-1,2-benzisoxazole hydrochloride, 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole hydrochloride, 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hcl, 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride

Molecular Formula

C₁₂H₁₄ClFN₂O

Molecular Weight

256.70 g/mol

InChI Key

CWPSRUREOSBKBQ-UHFFFAOYSA-N

FDA UNII

X3U18DS1Y7

1 2D Structure

CAS 84163-13-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride

2.1.2 InChI

InChI=1S/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

2.1.3 InChI Key

CWPSRUREOSBKBQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCCC1C2=NOC3=C2C=CC(=C3)F.Cl

2.2 Other Identifiers

2.2.1 UNII

X3U18DS1Y7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 84163-13-3

2. R-56109 Hydrochloride

3. 6-fluoro-3-(4-piperidyl)-1,2-benzisoxazole Hydrochloride

4. 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole Hydrochloride

5. 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hcl

6. 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride

7. 6-fluoro-3-piperidin-4-yl-benzo[d]isoxazole Hydrochloride

8. 4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidine Hydrochloride

9. X3u18ds1y7

10. Paliperidone Related Compound B

11. 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Monohydrochloride

12. 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole, Hcl

13. Mfcd06658529

14. 6-fluoro-3-(piperidin-4-yl)-1,2-benzoxazole Hydrochloride

15. 1,2-benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, Monohydrochloride

16. 1,2-benzisoxazole, 6-fluoro-3-(4-piperidinyl)-, Hydrochloride (1:1)

17. 6-fluoro-3-(piperidin-4-yl)-1,2-benzisoxazole Hydrochloride

18. Unii-x3u18ds1y7

19. Paliperidone Impurity O Hcl

20. Schembl531052

21. Dtxsid90233082

22. Act02050

23. Bcp13826

24. Akos015849221

25. Ac-2367

26. Sb38950

27. Bp-10259

28. Sy017246

29. Am20060212

30. Cs-0005760

31. F0944

32. Ft-0601045

33. F11294

34. Paliperidone Related Compound B [usp-rs]

35. 163f133

36. 11t-0035

37. Q-102530

38. Q27293525

39. 6-fluoro-3(4-piperidinyl)-1,2-benzoxazole Hydrochloride

40. 6-fluoro-3-piperidin-4-yl-1,2-benzoxazole Hydrochloride

41. Z1741970118

42. 6-fluoro-3(4-piperidinyl)-1,2 Benzisoxazole Hydrochloride

43. 6-fluoro-3(4-piperidinyl)-1,2-benzisoxazole Hydrochloride

44. 6-fluoro-3-(4-piperidinyl)-1,2 Benzisoxazole Hydrochloride

45. 6-fluoro-3-(4-piperidinyl)-1,2benzisoxazole Hydrochloride

46. 6-fluoro-3-(4-piperidinyl)-benzo[d]isoxazole Hydrochloride

47. 6-fluoro-3-(4-piperidinyl)-l,2-benzisoxazole Hydrochloride

48. 6-fluoro-3-(4-piperidinyl)1,2 Benzisoxazole Hydrochloride

49. 6-fluoro-3-(4-piperidinyl)1,2-benzisoxazole Hydrochloride

50. 6-fluoro-3-(4piperidinyl)-1,2-benzisoxazole Hydrochloride

51. 6-fluoro3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride

52. 6fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Hydrochloride

53. 4-(6-fluoro-1,2-benzisoxazol- 3-yl)piperidine Hydrochloride

54. 4-(6-fluoro-1,2-benzisoxazol-3-yl)-piperidine Hydrochloride

55. 4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidine, Hydrochloride

56. 6-fluoro-3-(-4-piperidinyl)-1.2-benzisoxazole Hydrochloride

57. 6-fluoro-3-(4-piperidinyl)-1,2 -benzisoxazole Hydrochloride

58. 6-fluoro-3-(4-piperidinyl)-1,2-benzoisoxazole Hydrochloride

59. 4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidinium Chloride

60. 6-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole Mono Hydrochloride

61. 6-fluoro-3-(4-piperidinyl)-1,2-benzoisoxazole Mono Hydrochloride

62. 6-fluoro-3-(4-piperidinyl)-1,2-benzoisoxazole Monohydrochloride

63. 6-fluoro-3-(4-piperidinyl)-1,2-benzoxazole Hydrochloride (1:1)

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄ClFN₂O
Molecular Weight	256.70 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	256.0778689 g/mol
Monoisotopic Mass	256.0778689 g/mol
Topological Polar Surface Area	38.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	245
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2