CAS 25961-11-9

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Also known as: 25961-11-9, 3-chloro-5-acetyliminodibenzyl, 1-(3-chloro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)ethanone, 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone, 5-acetyl-3-chloro-10,11-dihydrodibenzo[b,f]azepine, 5-acetyl-3-chloroiminodibenzyl

Molecular Formula

C₁₆H₁₄ClNO

Molecular Weight

271.74 g/mol

InChI Key

NMZOSOMVILZBJL-UHFFFAOYSA-N

FDA UNII

50MZ2KM0ZX

1 2D Structure

CAS 25961-11-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

2.1.2 InChI

InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

2.1.3 InChI Key

NMZOSOMVILZBJL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

50MZ2KM0ZX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 25961-11-9

2. 3-chloro-5-acetyliminodibenzyl

3. 1-(3-chloro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)ethanone

4. 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

5. 5-acetyl-3-chloro-10,11-dihydrodibenzo[b,f]azepine

6. 5-acetyl-3-chloroiminodibenzyl

7. 5-acetyl-3-chloro-10,11-dihydro-5h-dibenz(b,f)azepine

8. 50mz2km0zx

9. Mfcd01632170

10. 5h-dibenz[b,f]azepine, 5-acetyl-3-chloro-10,11-dihydro-

11. Ethanone, 1-(3-chloro-10,11-dihydro-5h-dibenz[b,f]azepin-5-yl)-

12. Einecs 247-371-7

13. 1-(3-chloro-10,11-dihydro-5h-dibenzo(b,f)azepin-5-yl)ethanone

14. Ethanone, 1-(3-chloro-10,11-dihydro-5h-dibenz(b,f)azepin-5-yl)-

15. Carbamazepine Impurity 1

16. Unii-50mz2km0zx

17. Chembl3580710

18. 3-chloro-5-acetyl-iminodibenzyl

19. Dtxsid30180627

20. Bcp34514

21. Zinc5160120

22. Akos015900349

23. Ac-3538

24. Cs-w012364

25. 5-acetyl-3-chloro-2,2'-iminodibenzyl

26. As-15171

27. Sy037118

28. Ft-0645035

29. H11317

30. 961a119

31. A818109

32. J-650003

33. J-650389

34. 1-(3-chloro-10,11-dihydrodibenzo[b,f]azepin-5-yl)ethanone

35. 3-chloro-5-acetyl-10,11-dihydro-dibenzo[b,f] Azepine

36. 1-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

37. 1-{14-chloro-2-azatricyclo[9.4.0.03]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one

38. 3-chloro-5-acetyliminodibenzyl;1-(3-chloro-10,11-dihydro-5h-dibenzo[b,f]azepin-5-yl)ethanone

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄ClNO
Molecular Weight	271.74 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	271.0763918 g/mol
Monoisotopic Mass	271.0763918 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	346
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