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CAS 4504-87-4 manufacturers and suppliers on PharmaCompass

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4CH-010073
Also known as: 4504-87-4, Dibenzo[b,e]oxepin-11(6h)-one, Doxepinone, 6h-benzo[c][1]benzoxepin-11-one, Dibenz(b,e)oxepin-11(6h)-one, Doxepin related compound a
Molecular Formula
C14H10O2
Molecular Weight
210.23  g/mol
InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
FDA UNII
0H0YJ25O3W

1 2D Structure

4CH-010073

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6H-benzo[c][1]benzoxepin-11-one
2.1.2 InChI
InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
2.1.3 InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=CC=CC=C2C(=O)C3=CC=CC=C3O1
2.2 Other Identifiers
2.2.1 UNII
0H0YJ25O3W
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4504-87-4

2. Dibenzo[b,e]oxepin-11(6h)-one

3. Doxepinone

4. 6h-benzo[c][1]benzoxepin-11-one

5. Dibenz(b,e)oxepin-11(6h)-one

6. Doxepin Related Compound A

7. 6,11-dihydrodibenz[b,e]oxepin-11-one

8. 6h-dibenzo[b,e]oxepin-11-one

9. 0h0yj25o3w

10. 11-dihydrodibenz[b,e]oxepin-11-one

11. 6,11-dihydrodibenz(b,e)oxepin-11-one

12. Dibenzo[b,e]oxepin-11(6h)-one (doxepinone)

13. 9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

14. 6,11-dihydrodibenzo[b,e]oxepin-11-one

15. Unii-0h0yj25o3w

16. Einecs 224-820-5

17. Doxepin Impurity A

18. Schembl86392

19. Dtxsid70196368

20. Zinc346948

21. Dibenzo[b,e]oxepin-11-(6h)-one

22. Bcp11911

23. Ac-343

24. Dibenzo[b,e]oxepin-11(6h)-one #

25. Mfcd00963963

26. Akos015900481

27. Cs-w006672

28. Ds-2088

29. Db-051262

30. Doxepin Related Compound A [usp-rs]

31. Am20120709

32. Ft-0602597

33. 6h-benzo[c][1]benzoxepin-11-one;doxepinone

34. 504d874

35. A826706

36. Doxepin Related Compound A [usp Impurity]

37. Q-200953

38. Doxepin Hydrochloride Impurity A [ep Impurity]

39. Q27236772

40. Usp Doxepin Related Compound A [usp Impurity]

41. 9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

42. Pyaop?(7-azabenzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 210.23 g/mol
Molecular Formula C14H10O2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass210.068079557 g/mol
Monoisotopic Mass210.068079557 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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