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 Formula	C₁₄H₁₀O₂
Molecular Weight	210.23 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	210.068079557 g/mol
Monoisotopic Mass	210.068079557 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	274
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

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CAS Number

4504-87-4

End Use API

Established in 1984, R L Fine Chem Pvt. Ltd. is one of the fastest growing API companies, with a leadersh...

Established in 1984, R L Fine Chem Pvt. Ltd. is one of the fastest growing API companies, with a leadership position in several APIs such as antihistamines, antidepressants and muscle relaxants. Acquired by private equity groups in 2016, it is one of India’s leading manufacturers of psychotropic substances. It supplies over 60 APIs to customers in more than 62 countries from FDA and EU-approved locations. R L Fine Chem is a technology-driven company with a focus on the in-house manufacture of key intermediates for our APIs. The company currently operates out of four facilities in the Indian states of Karnataka and Andhra Pradesh.

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CAS Number

4504-87-4

End Use API

Doxepin

About the Company

Established in 2006, SPC Lifesciences is a truly knowledge driven and fully integrated pharmaceutical com...

Established in 2006, SPC Lifesciences is a truly knowledge driven and fully integrated pharmaceutical company creating global solutions. We are a dynamic chemical synthesis company associated with the pharmaceutical and life sciences industry. For projects that involve complex chemistry and technological excellence & Import substitutes, we have a team that has a proven track record delivering - every time. We are the leading manufacturer & exporter of a broad range of pharmaceutical active ingredients and intermediates which are extensively used in various finished doses & research laboratories.

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