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    Phenylbutazone Calcium

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 36Xls

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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