5-iodo-2-methyl-1H-imidazole

• ChemBase ID: 68405
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: c1(ncc([nH]1)I)C
• Canonical SMILES: Ic1cnc([nH]1)C
• InChI: InChI=1S/C4H5IN2/c1-3-6-2-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: SEDSLMWYUQACGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methyl-1H-imidazole; 4-iodo-2-methyl-1H-imidazole
• IUPAC Traditional name: 4-iodo-2-methyl-3H-imidazole; 4-iodo-2-methyl-1H-imidazole
• Synonyms: 5-Iodo-2-methyl-1H-imidazole; 4-iodo-2-methyl-1H-imidazole

Database IDs

• CAS Number: 73746-45-9
• MDL Number: MFCD02684335; MFCD15071119
• PubChem SID: 162034136
• PubChem CID: 2794623

CALCULATED PROPERTIES

• Acid pKa: 12.568838
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.63361996
• LogD (pH = 7.4): 0.9332832
• Log P: 0.9393726
• Molar Refractivity: 36.5241 cm^3
• Polarizability: 14.339353 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%