2,4,5-triiodo-1H-imidazole

• ChemBase ID: 74821
• Molecular Formular: C3HI3N2
• Molecular Mass: 445.76685
• Monoisotopic Mass: 445.72739204
• SMILES: [nH]1c(c(nc1I)I)I
• Canonical SMILES: Ic1[nH]c(c(n1)I)I
• InChI: InChI=1S/C3HI3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)
• InChIKey: HIDCNJIBRZBEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-triiodo-1H-imidazole
• IUPAC Traditional name: 2,4,5-triiodoimidazole
• Synonyms: 2,4,5-Triiodo-1H-imidazole; 2,4,5-triiodoimidazole

Database IDs

• CAS Number: 1746-25-4
• MDL Number: MFCD00068812
• PubChem SID: 162039739
• PubChem CID: 74459

CALCULATED PROPERTIES

• Acid pKa: 7.7142696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2354782
• LogD (pH = 7.4): 3.0696037
• Log P: 3.2381947
• Molar Refractivity: 55.9752 cm^3
• Polarizability: 24.104168 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 97%