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    Guanidine, [(3-iodophenyl)methyl]-, sulfate (2:1)

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: 87862-25-7, Mibg, Iobenguane sulphate, M-iodobenzylguanidine hemisulfate, M-iodobenzyl guanidine sulfate, 1-(3-iodobenzyl)guanidine hemisulfate
    Molecular Formula
    C16H22I2N6O4S
    Molecular Weight
    648.3  g/mol
    InChI Key
    XNACDNPGABUBFR-UHFFFAOYSA-N
    FDA UNII
    S8I0922465
    A guanidine analog with specific affinity for tissues of the sympathetic nervous system and related tumors. The radiolabeled forms are used as antineoplastic agents and radioactive imaging agents. (Merck Index, 12th ed) MIBG serves as a neuron-blocking agent which has a strong affinity for, and retention in, the adrenal medulla and also inhibits ADP-ribosyltransferase.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(3-iodophenyl)methyl]guanidine;sulfuric acid
    2.1.2 InChI
    InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
    2.1.3 InChI Key
    XNACDNPGABUBFR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)I)CN=C(N)N.C1=CC(=CC(=C1)I)CN=C(N)N.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    S8I0922465
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3-iodo-(131i)benzyl)guanidine

    2. 123i Labeled 3-iodobenzylguanidine

    3. 125i Labeled 3-iodobenzylguanidine

    4. 3 Iodobenzylguanidine

    5. 3 Iodobenzylguanidine, 123i Labeled

    6. 3 Iodobenzylguanidine, 125i Labeled

    7. 3-iodobenzylguanidine

    8. 3-iodobenzylguanidine, 123i Labeled

    9. 3-iodobenzylguanidine, 125i Labeled

    10. Iobenguane

    11. Iobenguane (131i)

    12. M Iodobenzylguanidine

    13. M-iodobenzylguanidine

    14. Meta Iodobenzylguanidine

    15. Meta-iodobenzylguanidine

    16. Mibg

    2.3.2 Depositor-Supplied Synonyms

    1. 87862-25-7

    2. Mibg

    3. Iobenguane Sulphate

    4. M-iodobenzylguanidine Hemisulfate

    5. M-iodobenzyl Guanidine Sulfate

    6. 1-(3-iodobenzyl)guanidine Hemisulfate

    7. Mibg (sulfate)

    8. 3-iodobenzyl-guanidine Sulfate

    9. M-iodobenzyl Guanidine Sulphate

    10. 3-iodobenzyl-guanidine Sulphate

    11. Iobenguane (sulfate)

    12. Guanidine, N-((3-iodophenyl)methyl)-, Sulfate (2:1)

    13. M-idobenzyl Guanidine Sulfate [vandf]

    14. Guanidine, [(3-iodophenyl)methyl]-, Sulfate (2:1)

    15. M-iodobenzylguanidine Hemisulfate Salt

    16. Mibg Hemisulfate

    17. Ncgc00094011-01

    18. S8i0922465

    19. Dsstox_cid_25773

    20. Dsstox_rid_81115

    21. Dsstox_gsid_45773

    22. 3-iodobenzylguanidine Hemisulfate

    23. Cas-87862-25-7

    24. Ncgc00015572-04

    25. Eu-0100644

    26. 1-(3-iodobenzyl)guanidine Hcl

    27. Chembl1374843

    28. 3-iodobenzylguanidine Hemisulphate

    29. 3-iodobenzyl-guanidine Hemisulfate

    30. Hms3262a09

    31. Unii-s8i0922465

    32. Tox21_111237

    33. Tox21_113518

    34. Tox21_500644

    35. 1-(3-iodobenzyl)guanidinehemisulfate

    36. Akos015996512

    37. Meta-iodobenzylguanidine Sulfate

    38. Ccg-221948

    39. Lp00644

    40. Ncgc00261329-01

    41. Bs-45793

    42. E74924

    43. I 9890

    44. 2-[(3-iodophenyl)methyl]guanidine; Sulfuric Acid

    45. A839961

    46. 2-[(3-iodanylphenyl)methyl]guanidine; Sulfuric Acid

    47. Q27289056

    48. M-iodobenzylguanidine Hemisulfate Salt, >=98% (hplc And Tlc)

    49. 3-iodobenzyl-guanidine Hemisulfate 103346-16-3 80663-96-3

    50. Iobenguane Sulfate, European Pharmacopoeia (ep) Reference Standard

    51. 80663-96-3

    2.4 Create Date
    2006-12-01
    3 Chemical and Physical Properties
    Molecular Weight 648.3 g/mol
    Molecular Formula C16H22I2N6O4S
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass647.95127 g/mol
    Monoisotopic Mass647.95127 g/mol
    Topological Polar Surface Area212 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity247
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

    Radiopharmaceuticals

    Compounds that are used in medicine as sources of radiation for radiotherapy and for diagnostic purposes. They have numerous uses in research and industry. (Martindale, The Extra Pharmacopoeia, 30th ed, p1161) (See all compounds classified as Radiopharmaceuticals.)