Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 29823-18-5, 7-bromoheptanoic acid ethyl ester, Ethyl-7-bromoheptanoate, Heptanoic acid, 7-bromo-, ethyl ester, M5qr4gap1s, 7-bromo-heptanoic acid ethyl ester
Molecular Formula
C9H17BrO2
Molecular Weight
237.13  g/mol
InChI Key
OOBFNDGMAGSNKA-UHFFFAOYSA-N
FDA UNII
M5QR4GAP1S

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 7-bromoheptanoate
2.1.2 InChI
InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
2.1.3 InChI Key
OOBFNDGMAGSNKA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCCCCCBr
2.2 Other Identifiers
2.2.1 UNII
M5QR4GAP1S
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 29823-18-5

2. 7-bromoheptanoic Acid Ethyl Ester

3. Ethyl-7-bromoheptanoate

4. Heptanoic Acid, 7-bromo-, Ethyl Ester

5. M5qr4gap1s

6. 7-bromo-heptanoic Acid Ethyl Ester

7. Mfcd00037103

8. Einecs 249-883-6

9. Tianeptine Impurity A

10. Br(ch2)6cooet

11. Ai3-36604

12. Ethyl 7-bromo-heptanoate

13. Unii-m5qr4gap1s

14. Ec 249-883-6

15. Schembl318062

16. Ethyl 7-bromoheptanoate, 97%

17. Oobfndgmagsnka-uhfffaoysa-

18. Dtxsid80183961

19. Bcp15664

20. Str06903

21. Zinc2168256

22. Bbl100353

23. Stl554146

24. Akos015836154

25. Cs-w008245

26. Sy009331

27. Db-047657

28. Ft-0621368

29. F11933

30. 823b185

31. A820066

32. Tianeptine Sodium Impurity A [ep Impurity]

33. W-110766

34. Tianeptine Impurity A, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 237.13 g/mol
Molecular Formula C9H17BrO2
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass236.04119 g/mol
Monoisotopic Mass236.04119 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1