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    Chemistry

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    Also known as: 51828-93-4, Calcium bis(3-phenylpyruvate), 7v9q5uu79a, Einecs 257-455-5, Dtxsid00199786, Alpha-ketophenylalanine calcium
    Molecular Formula
    C18H14CaO6
    Molecular Weight
    366.4  g/mol
    InChI Key
    BKMMOJVSLBZNTK-UHFFFAOYSA-L
    FDA UNII
    7V9Q5UU79A
    Calcium 2-Oxo-3-Phenylpropionate
    1 2D Structure

    Calcium 2-Oxo-3-Phenylpropionate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;2-oxo-3-phenylpropanoate
    2.1.2 InChI
    InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2
    2.1.3 InChI Key
    BKMMOJVSLBZNTK-UHFFFAOYSA-L
    2.2 Other Identifiers
    2.2.1 UNII
    7V9Q5UU79A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 51828-93-4

    2. Calcium Bis(3-phenylpyruvate)

    3. 7v9q5uu79a

    4. Einecs 257-455-5

    5. Dtxsid00199786

    6. Alpha-ketophenylalanine Calcium

    7. .alpha.-ketophenylalanine Calcium

    8. Phenylpyroracemic Acid Calcium Salt

    9. Calcium 2-oxo-3-phenylpropionate [who-dd]

    10. Benzenepropanoic Acid, .alpha.-oxo-, Calcium Salt (2:1)

    11. Dtxcid60122277

    12. Alpha-ketophenylalanine Calcium [who-dd]

    13. Benzenepropanoic Acid, Alpha-oxo-, Calcium Salt (2:1)

    14. 257-455-5

    15. Phenylpyruvic Acid Calcium Salt

    16. Calcium 2-oxo-3-phenylpropanoate

    17. Calcium Phenylpyruvate

    18. Calcium;2-oxo-3-phenylpropanoate

    19. Benzenepropanoic Acid, A-oxo-, Calcium Salt

    20. Unii-7v9q5uu79a

    21. C18h14cao6

    22. Schembl3408857

    23. Calcium2-oxo-3-phenylpropanoate

    24. Bkmmojvslbzntk-uhfffaoysa-l

    25. Calcium Bis(?-phenylpyruvate)

    26. Akos015905788

    27. Akos015965095

    28. Sb67350

    29. Db-023006

    30. Ns00088378

    31. G84082

    32. Q27268903

    33. Benzenepropanoic Acid, .alpha.-oxo-, Calcium Salt

    2.4 Create Date
    2006-03-21
    3 Chemical and Physical Properties
    Molecular Weight 366.4 g/mol
    Molecular Formula C18H14CaO6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area114
    Heavy Atom Count25
    Formal Charge0
    Complexity175
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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    18-Sep-2023
    18-Oct-2023
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