2-iodo-4-methyl-1H-imidazole

• ChemBase ID: 294551
• Molecular Formular: C4H5IN2
• Molecular Mass: 208.00037
• Monoisotopic Mass: 207.94974617
• SMILES: Cc1c[nH]c(I)n1
• Canonical SMILES: Cc1c[nH]c(n1)I
• InChI: InChI=1S/C4H5IN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)
• InChIKey: MKYIDOKPUHVHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73746-43-7
• MDL Number: MFCD11846237
• PubChem SID: 180680082
• PubChem CID: 322560

CALCULATED PROPERTIES

• Acid pKa: 12.653957
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96713924
• LogD (pH = 7.4): 1.0365032
• Log P: 1.0374706
• Molar Refractivity: 35.8347 cm^3
• Polarizability: 14.401011 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%