CAS 16064-08-7

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Also known as: 16064-08-7, 6-iodoquinazolin-4-ol, 6-iodo-3h-quinazolin-4-one, 6-iodoquinazolin-4(3h)-one, 4-hydroxy-6-iodoquinazoline, 6-iodo-4-hydroxyquinazoline

Molecular Formula

C₈H₅IN₂O

Molecular Weight

272.04 g/mol

InChI Key

PUGXMZKDRVGIHC-UHFFFAOYSA-N

1 2D Structure

CAS 16064-08-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-iodo-3H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C8H5IN2O/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

PUGXMZKDRVGIHC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1I)C(=O)NC=N2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16064-08-7

2. 6-iodoquinazolin-4-ol

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

4. 6-iodoquinazolin-4(3h)-one

5. 4-hydroxy-6-iodoquinazoline

6. 6-iodo-4-hydroxyquinazoline

7. 6-iodo-4-quinazolinol

8. 6-iodo-1h-quinazolin-4-one

9. 6-iodo-4(3h)-quinazolinone

10. 4(1h)-quinazolinone, 6-iodo-

11. 6-iodo-4-quinazolinone

12. Chembl1949845

13. Mfcd00195324

14. 4(3h)-quinazolinone, 6-iodo-

15. 6-iodo-4(1h)-quinazolinone

16. 6-iodo-quinazolin-4-ol

17. 6-iodo-3,4-dihydroquinazolin-4-one

18. 6-iodoquinazolin-4(1h)-one

19. 6-iodo-3-hydroquinazolin-4-one

20. 6-iodoquinazolinone

21. 6-iodo4-quinazolinone

22. 6-iodoquinazoline-4-ol

23. Cbdive_001584

24. Schembl216175

25. 6-iodoquinazoline-4(1h)-one

26. Dtxsid30354109

27. Albb-024234

28. Bcp24733

29. Zinc5687386

30. Bdbm50365139

31. Akos000540866

32. Akos015888615

33. Akos025243109

34. Ac-1002

35. Cs-w012362

36. Pb18488

37. Ss-4903

38. Sy028895

39. Db-002078

40. Am20090791

41. Eu-0066806

42. Ft-0655953

43. I0832

44. En300-76889

45. A18262

46. P10122

47. Ag-205/05210062

48. Sr-01000389718

49. Sr-01000389718-1

50. 6-iodoquinazolin-4(1h)-one;4-hydroxy-6-iodoquinazoline

51. Z1192058307

52. 2307738-66-3

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₈H₅IN₂O
Molecular Weight	272.04 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