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CAS 120004-79-7
PharmaCompass
CAS 120004-79-7
Also known as: 120004-79-7, 7-(4-chlorobutoxy)-3,4-dihydroquinolin-2(1h)-one, 3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro c2(1h)-quinolinone, 2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-
Molecular Formula
C13H16ClNO2
Molecular Weight
253.726  g/mol
InChI Key
SRMLSNBGMDJSJH-UHFFFAOYSA-N

1 2D Structure

CAS 120004-79-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-(4-chlorobutoxy)-3,4-dihydro-1H-quinolin-2-one
2.1.2 InChI
InChI=1S/C13H16ClNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
2.1.3 InChI Key
SRMLSNBGMDJSJH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 120004-79-7

2. 7-(4-chlorobutoxy)-3,4-dihydroquinolin-2(1h)-one

3. 3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone

4. 7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone

5. 7-(4-chlorobutoxy)-3,4-dihydro C2(1h)-quinolinone

6. 2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-

7. Aripiprazole Impurity E

8. Acmc-20a66q

9. Schembl238817

10. Qui086

11. Ctk0h4555

12. Ks-00001cck

13. Dtxsid70440419

14. Molport-005-935-378

15. Srmlsnbgmdjsjh-uhfffaoysa-n

16. Anw-58944

17. Sbb070881

18. Zinc21985905

19. Akos015901402

20. Ac-8059

21. An-8413

22. Aj-79420

23. Ak-56065

24. Bc600294

25. Cc-13174

26. He014791

27. O882

28. 7-(4-chlorobutoxy)-3,4-dihydrocarbostyril

29. Ax8017744

30. Bc4716616

31. Db-025249

32. Kb-179127

33. Tc-147689

34. 4ch-023792

35. 7-(4-chloro Butoxy)-3,4-dihydrocarbostyril

36. Am20090767

37. Ft-0655809

38. St24045559

39. 004d797

40. A804407

41. C-34285

42. 7-(4-chlorobutoxy)-3,4-dihydro-(1h)-quinolinone

43. I14-1510

44. 7-(4-chlorobutoxy)-3,4-dihydroquinoline-2(1h)-one

45. 7-(4-chloranylbutoxy)-3,4-dihydro-1h-quinolin-2-one

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 253.726 g/mol
Molecular Formula C13H16ClNO2
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass253.087 g/mol
Monoisotopic Mass253.087 g/mol
Topological Polar Surface Area38.3 A^2
Heavy Atom Count17
Formal Charge0
Complexity260
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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