bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid

• ChemBase ID: 74340
• Molecular Formular: C16H22I2N6O4S
• Molecular Mass: 648.25762
• Monoisotopic Mass: 647.95127021
• SMILES: OS(=O)(=O)O.NC(=N)NCc1cc(I)ccc1.NC(=N)NCc1cc(I)ccc1
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1cccc(c1)I.NC(=N)NCc1cccc(c1)I
• 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)
• InChIKey: XNACDNPGABUBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-[(3-iodophenyl)methyl]guanidine); sulfuric acid
• Synonyms: 3-Iodobenzylguanidine hemisulphate [m-IBG]; m-Iodobenzylguanidine hemisulfate salt; MIBG; m-IODOBENZYLGUANIDINE

Database IDs

• CAS Number: 80663-95-2
• MDL Number: MFCD00151189
• PubChem SID: 162039259; 24278499
• PubChem CID: 11957572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7212071
• LogD (pH = 7.4): -0.7162314
• Log P: 1.694188
• Molar Refractivity: 68.6085 cm^3
• Polarizability: 22.160864 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC and TLC); 98%
• Impurities: <0.5% Free iodobenzylamine
• Linear Formula: C8H10IN3 · 1/2H2SO4

DETAILS

MP Biomedicals - 02159949

Purity: 98%
Arginine specific mono-ADP-ribosyltransferase competitive inhibitor. Antitumor agent which prevents ADP-ribosylation-dependent signal transduction pathways.

Sigma Aldrich - I9890

Biochem/physiol Actions
Antitumor agent which inhibits ADP ribosylation.

REFERENCES

• Smets, L.A., et al., Biochim. Biophys. Acta, 1054: 49, (1990).
• Loesberg, C., et al., Biochim. Biophys. Acta, 1037: 92, (1990).
• Halldorsson, H., et al., FEBS Lett., 314: 322, (1992).