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    CAS 86728-85-0

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 86728-85-0, Ethyl (s)-4-chloro-3-hydroxybutyrate, Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate, Ethyl (s)-4-chloro-3-hydroxybutanoate, Ethyl (3s)-4-chloro-3-hydroxybutanoate, Ethyl (s)-(-)-4-chloro-3-hydroxybutanoate
    Molecular Formula
    C6H11ClO3
    Molecular Weight
    166.60  g/mol
    InChI Key
    ZAJNMXDBJKCCAT-YFKPBYRVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (3S)-4-chloro-3-hydroxybutanoate
    2.1.2 InChI
    InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
    2.1.3 InChI Key
    ZAJNMXDBJKCCAT-YFKPBYRVSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CC(CCl)O
    2.1.5 Isomeric SMILES
    CCOC(=O)C[C@@H](CCl)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 86728-85-0

    2. Ethyl (s)-4-chloro-3-hydroxybutyrate

    3. Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate

    4. Ethyl (s)-4-chloro-3-hydroxybutanoate

    5. Ethyl (3s)-4-chloro-3-hydroxybutanoate

    6. Ethyl (s)-(-)-4-chloro-3-hydroxybutanoate

    7. (s)-4-chloro-3-hydroxybutyric Acid Ethyl Ester

    8. (s)-4-chloro-3-hydroxy-n-butyric Acid Ethyl Ester

    9. (s)-ethyl 4-chloro-3-hydroxybutanoate

    10. Mfcd00211241

    11. S-4-chloro-3-hydroxybutyrate

    12. Ethyl(s)-4-chloro-3-hydroxybutyrate

    13. Ethyl(s)-(-)-4-chloro-3-hydroxybutyrate

    14. Schembl96394

    15. (-)-ethyl (s)-4-chloro-3-hydroxybutyrate

    16. Dtxsid00427096

    17. Act03210

    18. Zinc2558232

    19. Ethyl (s)-4-chloro3-hydroxybutyrate

    20. (s)-ethyl-4-chloro-3-hydroxybutyrate

    21. Akos006239591

    22. Akos015838752

    23. Ethyl (s) 4-chloro-3-hydroxybutyrate

    24. Ethyl 4-chloro-(s)-3-hydroxybutyrate

    25. Ethyl(3s)-4-chloro-3-hydroxybutyrate

    26. (s)-ethyl 4-chloro-3-hydroxybutyrate

    27. Am81438

    28. Cs-w017853

    29. Ethyl-(-)-4-chloro-3-hydroxybutyrate

    30. Ethyl (3s)-4-chloro-3-hydroxybutyrate

    31. As-14912

    32. Db-029762

    33. C1717

    34. Ethyl (s)-(+)-4-chloro-3-hydroxybutyrate

    35. (s)-4-chloro-3- Hydroxybutanoic Acid Ethyl Ester

    36. 728e850

    37. Ethyl (s)-(-)-4-chloro-3-hydroxybutyrate, 96%

    38. J-524234

    39. Ethyl S-4-chloro-3-hydroxybutyrate;ethyl (s)-(-)-4-chloro-3-hydroxybutyrate

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 166.60 g/mol
    Molecular Formula C6H11ClO3
    XLogP30.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass166.0396719 g/mol
    Monoisotopic Mass166.0396719 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity105
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1