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2D Structure
Also known as: 1218-69-5, 2-(2-hydroxyphenyl)-4h-1,3-benzoxazin-4-one, Deferasirox benzoxazin impurity, 4h-1,3-benzoxazin-4-one, 2-(2-hydroxyphenyl)-, 2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one, Fq3ss25rj9
Molecular Formula
C14H9NO3
Molecular Weight
239.23  g/mol
InChI Key
NSWIROGSZPXREF-UHFFFAOYSA-N
FDA UNII
FQ3SS25RJ9

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one
2.1.2 InChI
InChI=1S/C14H9NO3/c16-11-7-3-1-5-9(11)14-15-13(17)10-6-2-4-8-12(10)18-14/h1-8,16H
2.1.3 InChI Key
NSWIROGSZPXREF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NC(=O)C3=CC=CC=C3O2)O
2.2 Other Identifiers
2.2.1 UNII
FQ3SS25RJ9
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1218-69-5

2. 2-(2-hydroxyphenyl)-4h-1,3-benzoxazin-4-one

3. Deferasirox Benzoxazin Impurity

4. 4h-1,3-benzoxazin-4-one, 2-(2-hydroxyphenyl)-

5. 2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one

6. Fq3ss25rj9

7. Mfcd02234511

8. 2-(2-hydroxyphenyl)benz[e][1,3]oxazin-4-one

9. 2-(2-hydroxyphenyl)-4h-1,3-benzoxazine-4-one

10. 2-(2-hydroxyphenyl)benz(e][1,3]oxazin-4-one

11. Unii-fq3ss25rj9

12. Oprea1_522502

13. Schembl61277

14. Deferasirox Impurity B [ep]

15. Bcp11393

16. Zinc39279020

17. Akos015909621

18. Ac-8966

19. Am84357

20. Ss-4797

21. Sy030380

22. Db-061981

23. Cs-0315238

24. Deferasirox Impurity B [ep Impurity]

25. Ft-0670006

26. H1653

27. 2-(2-hydroxyphenyl)-benz[1,3]oxazin-4-one

28. 2-(2-hydroxyphenyl)benz[e][1,3]oxazin4-one

29. 2-(2-hydroxyphenyl)-1,3(4h)-benzoxazin-4-one

30. 2-(2-hydroxyphenyl)-benz[e][1,3]oxazin-4-one

31. 2-(2-hydroxyphenyl)-4h-1,3-benzooxazine-4-one

32. 218h695

33. A852196

34. 2-(2-hydroxy-phenyl)-benzo[e][1,3]oxazin-4-one

35. J-505646

36. 2-(2-hydroxyphenyl) Benz [e] [1, 3] Oxazin-4-one

37. Benzoxazinone Analog; 2-(2-hydroxyphenyl)-4h-1,3-benzoxazin-4-one; 2-(2'-hydroxyphenyl)-4h-1,3-benzoxazin-4-one; 2-(o-hydroxyphenyl)-4h-1,3-benzoxazin-4-one

2.4 Create Date
2019-01-16
3 Chemical and Physical Properties
Molecular Weight 239.23 g/mol
Molecular Formula C14H9NO3
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass239.058243149 g/mol
Monoisotopic Mass239.058243149 g/mol
Topological Polar Surface Area58.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1