4,5-diiodo-2-methyl-1H-imidazole

• ChemBase ID: 74763
• Molecular Formular: C4H4I2N2
• Molecular Mass: 333.8969
• Monoisotopic Mass: 333.84639414
• SMILES: [nH]1c(c(nc1C)I)I
• Canonical SMILES: Cc1[nH]c(c(n1)I)I
• InChI: InChI=1S/C4H4I2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8)
• InChIKey: WFEZOLYJPCODOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diiodo-2-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-diiodo-2-methyl-1H-imidazole
• Synonyms: 4,5-Diiodo-2-methylimidazole

Database IDs

• CAS Number: 73746-44-8
• MDL Number: MFCD00464337
• PubChem SID: 162039681
• PubChem CID: 630554

CALCULATED PROPERTIES

• Acid pKa: 10.455101
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1588075
• LogD (pH = 7.4): 2.2044072
• Log P: 2.2054043
• Molar Refractivity: 48.1855 cm^3
• Polarizability: 19.996279 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%