CAS 29823-18-5

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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

CAS 29823-18-5

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 Formula	C₉H₁₇BrO₂
Molecular Weight	237.13 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	236.04119 g/mol
Monoisotopic Mass	236.04119 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	115
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