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    CAS 29823-18-5

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    CAS 29823-18-5
    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 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
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