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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

CAS 1218-69-5
1 2D Structure

CAS 1218-69-5

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

BUILDING BLOCK

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