CAS 162012-69-3

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2 Suppliers, 2 End Use APIs, 27 Related Intermediates

2 Suppliers
2 End Use APIs
27 Related Intermediates

Chemistry

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Also known as: 162012-69-3, 7-fluoro-6-nitro-4-hydroxyquinazoline, 7-fluoro-6-nitroquinazolin-4-ol, 7-fluoro-6-nitro-1h-quinazolin-4-one, 7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one, 7-fluoro-6-nitroquinazolin-4(1h)-one

Molecular Formula

C₈H₄FN₃O₃

Molecular Weight

209.13 g/mol

InChI Key

VTUAEMSZEIGQRM-UHFFFAOYSA-N

1 2D Structure

CAS 162012-69-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-fluoro-6-nitro-3H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C8H4FN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)

2.1.3 InChI Key

VTUAEMSZEIGQRM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C2C(=CC(=C1[N+](=O)[O-])F)N=CNC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 162012-69-3

2. 7-fluoro-6-nitro-4-hydroxyquinazoline

3. 7-fluoro-6-nitroquinazolin-4-ol

4. 7-fluoro-6-nitro-1h-quinazolin-4-one

5. 7-fluoro-6-nitro-3,4-dihydroquinazolin-4-one

6. 7-fluoro-6-nitroquinazolin-4(1h)-one

7. 4(1h)-quinazolinone, 7-fluoro-6-nitro-

8. 7-fluoro-6-nitro-3h-quinazolin-4-one

9. 7-fluoro-6-nitro-4(h)-quinazoline

10. 7-fluoro-4-hydroxy-6-nitroquinazoline

11. 7-fluoro-6-nitro-4-hydroxy-quinazoline

12. Schembl25844

13. Vtuaemszeigqrm-uhfffaoysa-

14. Dtxsid10427688

15. Cs-b0788

16. Zinc3888591

17. Mfcd07841697

18. Mfcd08458874

19. Akos000119293

20. Akos009079807

21. Akos025213097

22. Fd13097

23. Gs-4123

24. Mb05113

25. Pb14608

26. 7-fluoro-6-nitroquinazoline-4(3h)-one

27. Ac-22518

28. Sy027331

29. A3595

30. Am20030090

31. F1091

32. Ft-0660825

33. En300-23573

34. 7-fluoro-6-nitro-1,4-dihydroquinazolin-4-one

35. Ab00739749-01

36. 012f693

37. 012q693

38. 7-fluoro-6-nitro-4-hydroxy-quinazoline, Aldrichcpr

39. J-009884

40. J-519254

2.3 Create Date

2019-01-10

3 Chemical and Physical Properties

Molecular Formula	C₈H₄FN₃O₃
Molecular Weight	209.13 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	209.02366916 g/mol
Monoisotopic Mass	209.02366916 g/mol
Topological Polar Surface Area	87.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	328
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