CAS 32084-59-6

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Chemistry

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Also known as: 32084-59-6, 6-bromoquinazolin-4(3h)-one, 6-bromo-4-hydroxyquinazoline, 6-bromo-3h-quinazolin-4-one, 6-bromo-4-quinazolone, 6-bromoquinazolin-4(1h)-one

Molecular Formula

C₈H₅BrN₂O

Molecular Weight

225.04 g/mol

InChI Key

OVEISJPVPHWEHR-UHFFFAOYSA-N

1 2D Structure

CAS 32084-59-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-bromo-3H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)

2.1.3 InChI Key

OVEISJPVPHWEHR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1Br)C(=O)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32084-59-6

2. 6-bromoquinazolin-4(3h)-one

3. 6-bromo-4-hydroxyquinazoline

4. 6-bromo-3h-quinazolin-4-one

5. 6-bromo-4-quinazolone

6. 6-bromoquinazolin-4(1h)-one

7. 6-bromo-1h-quinazolin-4-one

8. 4(1h)-quinazolinone, 6-bromo-

9. Chembl562488

10. 6-bromo-3,4-dihydroquinazolin-4-one

11. 6-bromo-4(3h)-quinazolinone

12. 6-bromo-3,4-dihydro-4-oxoquinazoline

13. 4(3h)-quinazolinone, 6-bromo-

14. Kinome_3257

15. 6-bromo-4-quinazolinol

16. 6-bromoquinazolin-4-one

17. 6-bromo-4-quinazolinone

18. Maybridge1_006260

19. Cambridge Id 5585489

20. Schembl182871

21. 6-bromo-4-hydroxy-quinazoline

22. 6-bromo-4(1h)-quinazolinone

23. 6-bromoquinazoline-4(3h)-one

24. Hms559e12

25. Dtxsid00351423

26. Hms1583h20

27. Act03903

28. Albb-024135

29. Bcp23046

30. Cs-d1073

31. Zinc8647743

32. Ab1142

33. Bbl029209

34. Bdbm50414218

35. Mfcd00115131

36. Mfcd01219541

37. Stk929158

38. Stl382233

39. Stl511999

40. 6-bromo-1,4-dihydroquinazolin-4-one

41. Akos000126969

42. Akos005659209

43. Akos022177712

44. Ab21786

45. As-3007

46. Ccg-248929

47. Fs-2625

48. Gs-4275

49. Ps-3451

50. Am803687

51. Rh 00197

52. Sy006403

53. 6-bromoquinazolin-4(3h)-one, Aldrichcpr

54. Db-001815

55. Db-013151

56. A5772

57. B4328

58. Ft-0649965

59. En300-05116

60. Sr-01000415022

61. J-518466

62. Sr-01000415022-1

63. Z56893149

64. F1967-9986

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₈H₅BrN₂O
Molecular Weight	225.04 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.5
Heavy Atom Count	12
Formal Charge	0
Complexity	229
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	1