Iobenguane I 123

Base Information

• Chemical Name: Iobenguane I 123
• CAS No.: 76924-93-1
• Molecular Formula: C₈H₁₀IN₃
• Molecular Weight: 271.188
• UNII: P2TH1XYZ84
• DSSTox Substance ID: DTXSID60998212
• Wikidata: Q27286037
• NCI Thesaurus Code: C80094
• RXCUI: 1426748
• ChEMBL ID: CHEMBL1615777
• Mol file: 76924-93-1.mol

Synonyms:(3-Iodo-(131I)benzyl)guanidine;123I Labeled 3-Iodobenzylguanidine;125I Labeled 3-Iodobenzylguanidine;3 Iodobenzylguanidine;3 Iodobenzylguanidine, 123I Labeled;3 Iodobenzylguanidine, 125I Labeled;3-Iodobenzylguanidine;3-Iodobenzylguanidine, 123I Labeled;3-Iodobenzylguanidine, 125I Labeled;Iobenguane;Iobenguane (131I);m Iodobenzylguanidine;m-Iodobenzylguanidine;meta Iodobenzylguanidine;meta-Iodobenzylguanidine;MIBG

Chemical Property of Iobenguane I 123

Chemical Property:

• PSA: 61.90000
• Density: 1.85g/cm³
• LogP: 2.46520
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 270.99306
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)I)CN=C(N)N
• Isomeric SMILES: C1=CC(=CC(=C1)[123I])CN=C(N)N
• Recent ClinicalTrials: Imaging With a Radio Tracer to Guide VT Ablations
• Recent EU Clinical Trials: A Cancer Research UK Phase I/II study to compare [124I]mIBG PET/CT to [123I]mIBG imaging in patients with metastatic neuroblastoma

Technology Process of Iobenguane I 123

There total 3 articles about Iobenguane I 123 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-(tributylstannyl)benzylguanidine → 123I-metaiodobenzylguanidine (76924-93-1)

Guidance literature:

With [¹²³I] sodium iodide; dihydrogen peroxide; acetic acid; In methanol; aq. phosphate buffer; at -40 - 25 ℃; for 31h; pH=3.5;

Reference yield:

C18H26(123)IN3O4 → 123I-metaiodobenzylguanidine (76924-93-1)

Guidance literature:

C₁₈H₂₆⁽¹²³⁾IN₃O₄; With trifluoroacetic acid; In methanol; water; at 110 ℃; for 0.25h;

With sodium hydroxide; In methanol; water;

DOI:10.1002/jlcr.1668

Reference yield:

N,N’,N”-tetra-Boc-N-(3-(4’,4’,5’,5’-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)guanidine → 123I-metaiodobenzylguanidine (76924-93-1)

Guidance literature:

N,N’,N”-tetra-Boc-N-(3-(4’,4’,5’,5’-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)guanidine; With 1,10-Phenanthroline; [¹²³I] sodium iodide; copper(II) trifluoroacetate; In methanol; water; at 80 ℃; for 0.333333h;

With trifluoroacetic acid; at 80 ℃; for 0.333333h;

DOI:10.1039/c6cc07417k

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