CAS 120004-79-7

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2 End Use APIs
39 Related Intermediates

Chemistry

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Also known as: 120004-79-7, 3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-1h-quinolin-2-one, 7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone, 2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-, Aripiprazole impurity e

Molecular Formula

C₁₃H₁₆ClNO₂

Molecular Weight

253.72 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. 3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone

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

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

5. 2(1h)-quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-

6. Aripiprazole Impurity E

7. Schembl238817

8. 7-(4-chlorobutoxy)-3,4-dihydro C2(1h)-quinolinone

9. Dtxsid70440419

10. Mfcd07787529

11. Zinc21985905

12. Akos015901402

13. Ac-8059

14. As-68439

15. 7-(4-chlorobutoxy)-3,4-dihydrocarbostyril

16. Db-025249

17. 7-(4-chloro Butoxy)-3,4-dihydrocarbostyril

18. Am20090767

19. Cs-0036678

20. Ft-0655809

21. W14961

22. 004d797

23. A804407

24. 7-(4-chlorobutoxy)-3,4-dihydro-(1h)-quinolinone

25. 7-(4-chlorobutoxy)-3,4-dihydroquinoline-2(1h)-one

26. 7-(4-chloranylbutoxy)-3,4-dihydro-1h-quinolin-2-one

27. 7-(4-chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-one

28. 3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone;7-(4-chlorobutoxy)-3,4-dihydro-2(1h)-quinolinone

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆ClNO₂
Molecular Weight	253.72 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	253.0869564 g/mol
Monoisotopic Mass	253.0869564 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	260
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