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    CAS 1300690-48-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1300690-48-5, Ap-24600, Ap24600, 3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzoic acid, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
    Molecular Formula
    C16H11N3O2
    Molecular Weight
    277.28  g/mol
    InChI Key
    SCMPXDBRMCTALZ-UHFFFAOYSA-N
    FDA UNII
    OZ477A282R
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)
    2.1.3 InChI Key
    SCMPXDBRMCTALZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)O)C#CC2=CN=C3N2N=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    OZ477A282R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1300690-48-5

    2. Ap-24600

    3. Ap24600

    4. 3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzoic Acid

    5. 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic Acid

    6. 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic Acid

    7. Oz477a282r

    8. Mfcd27980055

    9. Benzoic Acid, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-

    10. Benzoic Acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-

    11. Unii-oz477a282r

    12. Schembl589881

    13. Amy40099

    14. Bcp29605

    15. Nsc804635

    16. Zinc114164955

    17. Hy-w059917

    18. Nsc-804635

    19. Sb17753

    20. As-52045

    21. Da-12847

    22. Sy099618

    23. Cs-0051771

    24. Ft-0715299

    25. P14225

    26. A854963

    27. Q27285925

    28. 3-(3-imidazo[1,2-b]pyridazinylethynyl)-4-methylbenzoic Acid

    29. 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoicacid

    30. 3-((imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methylbenzoic Acid

    31. Ap24600;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-benzoic Acid Pound>>benzoic Acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 277.28 g/mol
    Molecular Formula C16H11N3O2
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass277.085126602 g/mol
    Monoisotopic Mass277.085126602 g/mol
    Topological Polar Surface Area67.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity467
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1