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2D Structure
Also known as: 88426-33-9, Butalex, Bw-720c, 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione, Bw 720c, 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone
Molecular Formula
C21H26O3
Molecular Weight
326.4  g/mol
InChI Key
NEGDTWQGGLJCTL-UHFFFAOYSA-N
FDA UNII
0354RT7LG4

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
2.1.2 InChI
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
2.1.3 InChI Key
NEGDTWQGGLJCTL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
2.2 Other Identifiers
2.2.1 UNII
0354RT7LG4
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

2. Bw 720c

3. Bw-720c

2.3.2 Depositor-Supplied Synonyms

1. 88426-33-9

2. Butalex

3. Bw-720c

4. 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione

5. Bw 720c

6. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

7. 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione

8. Chembl3182074

9. 0354rt7lg4

10. Mmv689480

11. 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione

12. Buparvaquonum [latin]

13. Buparvacuona

14. Buparvacuona [spanish]

15. Buparvaquonum

16. 2-((4-(tert-butyl)cyclohexyl)methyl)-3-hydroxynaphthalene-1,4-dione

17. 1,4-naphthalenedione, 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-

18. Buparvaquone [inn:ban]

19. Brn 5566006

20. Unii-0354rt7lg4

21. 2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxynaphthalene-1,4-dione

22. 1,4-naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-

23. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon

24. Buparvaquone [mi]

25. Buparvaquone [inn]

26. (rs,rs,rs,rs)-2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

27. Dsstox_cid_31638

28. Dsstox_rid_97522

29. Dsstox_gsid_57849

30. Schembl22978

31. Buparvaquone [mart.]

32. Chembl292009

33. Schembl9598809

34. Zinc1073

35. Dtxsid4057849

36. Schembl11030015

37. Schembl21863689

38. Buparvaquone, >=98% (hplc)

39. Ex-a977

40. Bcp09338

41. Tox21_113753

42. Bdbm50504365

43. Mfcd01712789

44. S4971

45. Akos015899876

46. Zinc100233123

47. Zinc100871160

48. Zinc169287877

49. Zinc584567000

50. Ccg-267769

51. Cs-3254

52. Ncgc00253624-01

53. As-12853

54. Butalex;bw 720c;bw-720c;bw720c

55. Hy-17581

56. Cas-88426-33-9

57. Ft-0663898

58. F17374

59. Buparvaquone, Vetranal(tm), Analytical Standard

60. 426b339

61. Sr-05000022562

62. Q-200767

63. Q4998022

64. Sr-05000022562-1

65. 2-[[4alpha-(1,1-dimethylethyl)cyclohexan-1alpha-yl]methyl]-3-hydroxy-1,4-naphthalenedione

66. 2-hydroxy-3-[[(1alpha)-4beta-tert-butylcyclohexyl]methyl]-1,4-naphthoquinone

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 326.4 g/mol
Molecular Formula C21H26O3
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass326.18819469 g/mol
Monoisotopic Mass326.18819469 g/mol
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Antiprotozoal Agents

Substances that are destructive to protozoans. (See all compounds classified as Antiprotozoal Agents.)