1-(2,2-diethoxyethyl)-2-methyl-1H-imidazole

• ChemBase ID: 34423
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: n1(c(ncc1)C)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1ccnc1C)OCC
• InChI: InChI=1S/C10H18N2O2/c1-4-13-10(14-5-2)8-12-7-6-11-9(12)3/h6-7,10H,4-5,8H2,1-3H3
• InChIKey: YONZLTRVUZBXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)-2-methylimidazole
• Synonyms: 1-(2,2-Diethoxyethyl)-2-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD12027069
• PubChem SID: 160997730
• PubChem CID: 25219474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1391048
• LogD (pH = 7.4): 0.916486
• Log P: 1.1470596
• Molar Refractivity: 54.672 cm^3
• Polarizability: 21.269148 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false