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Halofantrine Hydrochloride

Halofantrine Hydrochloride

Synopsis, Chemistry

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Also known as: 36167-63-2, Halfan, Halofantrine hcl, Halofantrine hydrochloride [usan], Wr-171669, Skf-102886

Molecular Formula

C₂₆H₃₁Cl₃F₃NO

Molecular Weight

536.9 g/mol

InChI Key

WANGFTDWOFGECH-UHFFFAOYSA-N

FDA UNII

H77DL0Y630

1 2D Structure

Halofantrine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H

2.1.3 InChI Key

WANGFTDWOFGECH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl

2.2 Other Identifiers

2.2.1 UNII

H77DL0Y630

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol Hcl

2. Halfan

3. Halofantrine

4. Wr 171,699

5. Wr 171669

6. Wr-171,669

7. Wr-171699

2.3.2 Depositor-Supplied Synonyms

1. 36167-63-2

2. Halfan

3. Halofantrine Hcl

4. Halofantrine Hydrochloride [usan]

5. Wr-171669

6. Skf-102886

7. Halofantrine (hydrochloride)

8. 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride

9. (-)-halofantrine Hydrochloride

10. 2b7enl644k

11. 106927-11-1

12. Halofantrine Hydrochloride, (-)-

13. H77dl0y630

14. 3-(dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol Hydrochloride

15. 9-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene Hydrochloride

16. Dl-wr 171669

17. Ncgc00016833-01

18. Skf-102886;wr-171669

19. Dsstox_cid_25464

20. Dsstox_rid_80895

21. Dsstox_gsid_45464

22. Halofantrine Hydrochloride (usan)

23. Halofantrino

24. Halofantrino [spanish]

25. Mls002154111

26. 66051-64-7

27. Cas-36167-63-2

28. (+-)-halofantrine Hydrochloride

29. Wr 171669

30. Wr-171,669

31. Smr001233418

32. Einecs 252-895-4

33. Unii-h77dl0y630

34. Halfan (tn)

35. Mfcd00879136

36. Skf 102886

37. Halofantrine Hydrochlorid

38. 1,3-dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene Hcl

39. 1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-(di-n-butylamino)propanol Hydrochloride

40. Unii-2b7enl644k

41. 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol Hydrochloride

42. Schembl466895

43. Chembl1200901

44. Dtxsid0045464

45. Hy-a0148a

46. Hms1571o03

47. Tox21_110637

48. Akos030254762

49. Tox21_110637_1

50. Ccg-221031

51. Halofantrine Hydrochloride [mi]

52. Sk&f-102866

53. Ncgc00179250-03

54. (+/-)-halofantrine Hydrochloride

55. 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)phenanthren-1-methanol Hydrochloride

56. 9-phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, Hydrochloride

57. Halofantrine Hydrochloride [mart.]

58. Halofantrine Hydrochloride [vandf]

59. Halofantrine Hydrochloride [who-dd]

60. Cs-0031225

61. Ft-0600399

62. D02485

63. Halofantrine Hydrochloride [ep Impurity]

64. Halofantrine Hydrochloride [orange Book]

65. Halofantrine Hydrochloride [ep Monograph]

66. 167h632

67. Halofantrine Hydrochloride, >=98% (hplc), Solid

68. Sr-01000841216

69. Sr-01000841216-2

70. W-106636

71. Halofantrine Hydrochloride, European Pharmacopoeia (ep) Reference Standard

72. 1-[1,3-dichloro-6-trifluoromethyl-9-phenanthryl]-3-di(n-butyl)aminopropanol Hydrochloride

73. 1,3-dichloro-.alpha.-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol Hydrochloride

74. 1,3-dichloro-alpha-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrenemethanol;(+/-)-halofantrine Hydrochloride

75. 9-phenanthrenemethanol, 1,3-dichloro-.alpha.-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, Hydrochloride

76. 9-phenanthrenemethanol, 1,3-dichloro-.alpha.-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, Hydrochloride (1:1)

77. 9-phenanthrenemethanol, 1,3-dichloro-.alpha.-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, Hydrochloride, (-)-

78. 9-phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, Hydrochloride, (-)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₁Cl₃F₃NO
Molecular Weight	536.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	535.142332 g/mol
Monoisotopic Mass	535.142332 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	584
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antimalarials

Agents used in the treatment of malaria. They are usually classified on the basis of their action against plasmodia at different stages in their life cycle in the human. (From AMA, Drug Evaluations Annual, 1992, p1585) (See all compounds classified as Antimalarials.)