4-iodo-1-methyl-1H-imidazole hydrochloride

• ChemBase ID: 77657
• Molecular Formular: C4H6ClIN2
• Molecular Mass: 244.46131
• Monoisotopic Mass: 243.92642388
• SMILES: n1cn(cc1I)C.Cl
• Canonical SMILES: Cn1cc(nc1)I.Cl
• InChI: InChI=1S/C4H5IN2.ClH/c1-7-2-4(5)6-3-7;/h2-3H,1H3;1H
• InChIKey: XGCYPLUTJZOYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07783893
• PubChem SID: 162042529
• PubChem CID: 44118204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.96752006
• LogD (pH = 7.4): 1.0389526
• Log P: 1.039984
• Molar Refractivity: 36.9801 cm^3
• Polarizability: 14.336325 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant