Climbazole

Synopsis, Chemistry

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Also known as: 38083-17-9, Baypival, Climbazol, Bay-e 6975, Crinipan ad, 1-(4-chlorophenoxy)-1-(1h-imidazol-1-yl)-3,3-dimethylbutan-2-one

Molecular Formula

C₁₅H₁₇ClN₂O₂

Molecular Weight

292.76 g/mol

InChI Key

OWEGWHBOCFMBLP-UHFFFAOYSA-N

FDA UNII

9N42CW7I54

1 2D Structure

Climbazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

2.1.2 InChI

InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3

2.1.3 InChI Key

OWEGWHBOCFMBLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl

2.2 Other Identifiers

2.2.1 UNII

9N42CW7I54

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(p-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone

2.3.2 Depositor-Supplied Synonyms

1. 38083-17-9

2. Baypival

3. Climbazol

4. Bay-e 6975

5. Crinipan Ad

6. 1-(4-chlorophenoxy)-1-(1h-imidazol-1-yl)-3,3-dimethylbutan-2-one

7. 2-butanone, 1-(4-chlorophenoxy)-1-(1h-imidazol-1-yl)-3,3-dimethyl-

8. 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

9. Nsc-759808

10. 1-(p-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanone

11. Chebi:83719

12. 1-(4-chlorophenoxy)-1-(1h-imidazol-1-yl)-3,3-dimethyl-2-butanone

13. 9n42cw7i54

14. Ncgc00166153-01

15. Baysan

16. Dsstox_cid_26555

17. Dsstox_rid_81715

18. Dsstox_gsid_46555

19. Climbazolum

20. 1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butanone

21. 1-(4-chlorophenoxy)-3,3-dimethyl-1-(imidazole-1-yl)-2-butanone

22. Climbazol [inn-spanish]

23. Climbazolum [inn-latin]

24. Cas-38083-17-9

25. Climbazole [inn:ban]

26. Einecs 253-775-4

27. Brn 0618020

28. Bay E 6975

29. Unii-9n42cw7i54

30. Ccris 8169

31. Meb 6401

32. Mfcd00055505

33. 1-(4-chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutanone

34. 1-(p-chlorophenoxy)-3,3-dimethyl-1-(1-imidazolyl)-2-butanone

35. Climbazole [inn]

36. Climbazole [inci]

37. (+/-)-climbazole-d4

38. Ec 253-775-4

39. Climbazole [mart.]

40. Climbazole [usp-rs]

41. Climbazole [who-dd]

42. Schembl39729

43. Us9138393, Climbazole

44. Us9144538, Climbazole

45. 5-23-04-00209 (beilstein Handbook Reference)

46. Mls004773943

47. 1-naphthylaceticanhydride

48. Bay E-6975

49. Chembl1437764

50. Dtxsid6046555

51. Owegwhbocfmblp-uhfffaoysa-

52. Bdbm181112

53. Hms2090o13

54. Hms3652p05

55. Hms3744o15

56. Pharmakon1600-01504833

57. 1-(4-chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethyl-2-butanone

58. 1-(4-clorophenoxy)-3,3-dimethyl-1-(imidazole-1-yl)-2-butanone

59. Hy-b1151

60. Meb-6401

61. Tox21 112343

62. Tox21_112343

63. Ac-272

64. Dl-358

65. Nsc759808

66. S4178

67. 2-butanone, 1-(p-chlorophenoxy)-3,3-dimethyl-1-(1-imidazolyl)-

68. Akos015895513

69. Tox21_112343_1

70. Ccg-213958

71. Cs-4675

72. Db15580

73. Ks-5112

74. Nsc 759808

75. Climbazole 10 Microg/ml In Cyclohexane

76. Ncgc00166153-02

77. Ncgc00166153-03

78. Smr001550495

79. Climbazole 1000 Microg/ml In Acetonitrile

80. Db-049235

81. Ft-0624097

82. Ft-0655760

83. Ft-0665095

84. Sw219213-1

85. Climbazole, Pestanal(r), Analytical Standard

86. H10384

87. Ab01275501-01

88. Ab01275501_02

89. Ab01275501_03

90. 083c179

91. A824009

92. Ao-295/40848554

93. Q629373

94. Sr-05000001501

95. Q-100974

96. Sr-05000001501-1

97. Brd-a61676498-001-01-7

98. Climbazole, United States Pharmacopeia (usp) Reference Standard

99. 1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one

100. 1-(4-chlorophenoxy)-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one

101. 1-(4-chlorophenoxy)-3,3-dimethyl-1-(imidazol-1-yl)-butan-2-one

102. (rs)-1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇ClN₂O₂
Molecular Weight	292.76 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	292.0978555 g/mol
Monoisotopic Mass	292.0978555 g/mol
Topological Polar Surface Area	44.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	335
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	1