2-iodo-1-(oxan-2-yl)-1H-imidazole

• ChemBase ID: 296756
• Molecular Formular: C8H11IN2O
• Molecular Mass: 278.09021
• Monoisotopic Mass: 277.99161098
• SMILES: c1cn(c(n1)I)C1CCCCO1
• Canonical SMILES: Ic1nccn1C1CCCCO1
• InChI: InChI=1S/C8H11IN2O/c9-8-10-4-5-11(8)7-3-1-2-6-12-7/h4-5,7H,1-3,6H2
• InChIKey: UWFGOSIGMHYERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-(oxan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-iodo-1-(oxan-2-yl)imidazole
• Synonyms: 2-Iodo-1-(2-tetrahydropyranyl)-1H-imidazole; 2-碘-1-(2-四氢吡喃)-1H-咪唑

Database IDs

• MDL Number: MFCD11100955
• PubChem SID: 180682287
• PubChem CID: 45588154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9949383
• LogD (pH = 7.4): 2.029876
• Log P: 2.0303438
• Molar Refractivity: 54.1734 cm^3
• Polarizability: 21.731647 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%