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    Also known as: Isoetharine mesylate salt, 7279-75-6, Isoetarine mesilate, Isotharine mesylate, Isoetharine (mesylate), 4-[1-hydroxy-2-([1-methylethyl]amino)butyl]-1,2-benzenediol methanesulfonate
    Molecular Formula
    C14H25NO6S
    Molecular Weight
    335.42  g/mol
    InChI Key
    SOYAGMVKMXZVNZ-UHFFFAOYSA-N
    Isoetharine
    Adrenergic beta-2 agonist used as bronchodilator for emphysema, bronchitis and asthma.
    1 2D Structure

    Isoetharine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic acid
    2.1.2 InChI
    InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)
    2.1.3 InChI Key
    SOYAGMVKMXZVNZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Bronkometer

    2. Etyprenalinum

    3. Isoetarin

    4. Isoetharine

    5. Mesylate, Isoetharine

    2.2.2 Depositor-Supplied Synonyms

    1. Isoetharine Mesylate Salt

    2. 7279-75-6

    3. Isoetarine Mesilate

    4. Isotharine Mesylate

    5. Isoetharine (mesylate)

    6. 4-[1-hydroxy-2-([1-methylethyl]amino)butyl]-1,2-benzenediol Methanesulfonate

    7. Mls000069674

    8. Nsc-759286

    9. Isoetarine Mesilate; Isoetharine Mesylate

    10. Smr000058457

    11. 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol;methanesulfonic Acid

    12. Isoetharine Mesilate

    13. Isoetharine Mesylate (usp)

    14. Sr-01000000183

    15. Bronkometer (tn)

    16. Ncgc00017071-01

    17. Cas-7279-75-6

    18. Prestwick_1003

    19. Opera_id_1465

    20. Dsstox_cid_25571

    21. Dsstox_rid_80968

    22. Dsstox_gsid_45571

    23. Mls001146940

    24. Schembl212005

    25. Regid_for_cid_23702

    26. Chembl1201153

    27. Dtxsid2045571

    28. 5-propylthiophene-3-carboxylicacid

    29. Hms1570e20

    30. Hms2093j16

    31. Hms2097e20

    32. Hms2230f06

    33. Hms3262g03

    34. Hms3714e20

    35. Pharmakon1600-01505977

    36. Hy-b1481

    37. Tox21_110768

    38. Tox21_500671

    39. Nsc759286

    40. Akos015889242

    41. Ccg-213584

    42. Lp00671

    43. Ncgc00016157-02

    44. Ncgc00094032-01

    45. Ncgc00261356-01

    46. Cs-0013181

    47. Eu-0100671

    48. Sw197083-3

    49. D04626

    50. I 3639

    51. Sr-01000000183-2

    52. Sr-01000000183-4

    53. Sr-01000000183-6

    54. 4-(1-hydroxy-2-(isopropylamino)butyl)benzene-1,2-diol Methanesulfonate

    55. 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]-1,2-benzenediol Mesylate

    2.3 Create Date
    2005-06-29
    3 Chemical and Physical Properties
    Molecular Weight 335.42 g/mol
    Molecular Formula C14H25NO6S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass335.14025869 g/mol
    Monoisotopic Mass335.14025869 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity315
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Adrenergic beta-2 Receptor Agonists

    Compounds bind to and activate ADRENERGIC BETA-2 RECEPTORS. (See all compounds classified as Adrenergic beta-2 Receptor Agonists.)

    Bronchodilator Agents

    Agents that cause an increase in the expansion of a bronchus or bronchial tubes. (See all compounds classified as Bronchodilator Agents.)

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