CAS 1218-69-5

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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

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 Formula	C₁₄H₉NO₃
Molecular Weight	239.23 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	239.058243149 g/mol
Monoisotopic Mass	239.058243149 g/mol
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	366
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