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Chemistry

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Also known as: Thip hydrochloride, 85118-33-8, Gaboxadol (hydrochloride), Gaboxadol hcl, 478rvh3tvd, 85118-33-8 (hcl)

Molecular Formula

C₆H₉ClN₂O₂

Molecular Weight

176.60 g/mol

InChI Key

ZDZDSZQYRBZPNN-UHFFFAOYSA-N

FDA UNII

478RVH3TVD

1 2D Structure

Thip Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;hydrochloride

2.1.2 InChI

InChI=1S/C6H8N2O2.ClH/c9-6-4-1-2-7-3-5(4)10-8-6;/h7H,1-3H2,(H,8,9);1H

2.1.3 InChI Key

ZDZDSZQYRBZPNN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCC2=C1C(=O)NO2.Cl

2.2 Other Identifiers

2.2.1 UNII

478RVH3TVD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Thip Hydrochloride

2. 85118-33-8

3. Gaboxadol (hydrochloride)

4. Gaboxadol Hcl

5. 478rvh3tvd

6. 85118-33-8 (hcl)

7. 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol Hydrochloride

8. 4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3(2h)-one Monohydrochloride

9. 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2h)-one Hydrochloride

10. 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2h)-one Monohydrochloride

11. 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol Hcl, Gaboxadol-hcl

12. Lu 02-030 (hydrochloride); Thip (hydrochloride)

13. Sr-01000075651

14. Unii-478rvh3tvd

15. Einecs 285-687-7

16. Thip Hcl

17. Thip (hydrochloride)

18. (thip)

19. Mls002154080

20. Spectrum1503648

21. Lu 02-030 (hydrochloride)

22. Chembl1255746

23. Dtxsid90234251

24. Hms1571c05

25. Pharmakon1600-01503648

26. Bcp16610

27. Gaboxadol Hydrochloride [mi]

28. Tox21_501233

29. Ccg-39368

30. Mfcd00055180

31. Nsc759585

32. Akos024015212

33. Lp01233

34. Ncgc00094475-01

35. Ncgc00094475-02

36. Ncgc00094475-03

37. Ncgc00094475-04

38. Ncgc00261918-01

39. As-53745

40. Bp-12453

41. Hy-10233

42. Smr000875361

43. J Med Chem 26: 895 (1983)

44. B6460

45. Cs-0002508

46. Eu-0101233

47. G0405

48. T-101

49. P17040

50. Gaboxadol Hydrochloride, Solid, >=98% (hplc)

51. Sr-01000075651-1

52. Sr-01000075651-3

53. Sr-01000075651-6

54. Sr-01000075651-7

55. Q27259031

56. 9-oxa-3,8-diazabicyclo[4.3.0]non-10-en-7-one Hcl

57. 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2h)-onehydrochloride

58. 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one;hydrochloride

59. Isoxazolo(5,4-c)pyridin-3(2h)-one, 4,5,6,7-tetrahydro-, Hydrochloride (1:1)

60. Isoxazolo(5,4-c)pyridin-3(2h)-one, 4,5,6,7-tetrahydro-, Monohydrochloride

2.4 Create Date

2006-03-07

3 Chemical and Physical Properties

Molecular Formula	C₆H₉ClN₂O₂
Molecular Weight	176.60 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	176.0352552 g/mol
Monoisotopic Mass	176.0352552 g/mol
Topological Polar Surface Area	50.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	210
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