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    Chemistry

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    Also known as: 70145-60-7, Rd7h6mm2dl, Phenylbutazonecalciumsalt, Da-241, 70145-60-7 (calcium), Phenylbutazone calcium salt
    Molecular Formula
    C38H38CaN4O4
    Molecular Weight
    654.8  g/mol
    InChI Key
    XMVFRSAMWBGRNR-UHFFFAOYSA-L
    FDA UNII
    RD7H6MM2DL
    Phenylbutazone Calcium
    1 2D Structure

    Phenylbutazone Calcium

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate
    2.1.2 InChI
    InChI=1S/2C19H20N2O2.Ca/c2*1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h2*4-13,22H,2-3,14H2,1H3;/q;;+2/p-2
    2.1.3 InChI Key
    XMVFRSAMWBGRNR-UHFFFAOYSA-L
    2.1.4 Canonical SMILES
    CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    RD7H6MM2DL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 70145-60-7

    2. Rd7h6mm2dl

    3. Phenylbutazonecalciumsalt

    4. Da-241

    5. 70145-60-7 (calcium)

    6. Phenylbutazone Calcium Salt

    7. Butazolidin Calcium

    8. Calcium 4-butyl-5-oxo-1,2-diphenyl-2,5-dihydro-1h-pyrazol-3-olate

    9. Calcium Phenylbutazone

    10. Einecs 274-335-8

    11. Unii-rd7h6mm2dl

    12. P 241

    13. Peralgin (tn)

    14. Ticinil Calcico

    15. 1,2-diphenyl-4-butyl-3,5-diketopyrazolidine Calcium Salt

    16. Starbld0009639

    17. Calcium 4-butyl-1,2-diphenyl-3,5-pyrazolidinedione

    18. Dtxsid60957667

    19. 3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-, Calcium Salt

    20. Calcium Bis(4-butyl-5-oxo-1,2-diphenyl-2,5-dihydro-1h-pyrazol-3-olate)

    21. Phenylbutazone Calcium [who-dd]

    22. Phenylbutazone Calcium Salt [mi]

    23. Op-toluenesulfonamide-formaldehyderesin

    24. D08363

    25. Calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate

    26. Q27288057

    27. 3,5-pyrazolidinedione, 4-butyl-1,2-diphenyl-, Ion(1-), Calcium

    28. 36298-23-4

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 654.8 g/mol
    Molecular Formula C38H38CaN4O4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count10
    Exact Mass654.2518966 g/mol
    Monoisotopic Mass654.2518966 g/mol
    Topological Polar Surface Area93.2 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity411
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

    API Reference Price

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    23-Feb-2022
    19-May-2022
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