2-(1-ethoxyethyl)-1H-imidazole

• ChemBase ID: 283348
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: c1(ncc[nH]1)C(OCC)C
• Canonical SMILES: CCOC(c1ncc[nH]1)C
• InChI: InChI=1S/C7H12N2O/c1-3-10-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
• InChIKey: FXQDCYYPJDMFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethyl)-1H-imidazole
• IUPAC Traditional name: 2-(1-ethoxyethyl)-1H-imidazole
• Synonyms: 2-(1-ethoxyethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD20501986
• PubChem SID: 180668879
• PubChem CID: 54595734

CALCULATED PROPERTIES

• Acid pKa: 12.248972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28531045
• LogD (pH = 7.4): 0.7178301
• Log P: 0.7292912
• Molar Refractivity: 39.1494 cm^3
• Polarizability: 15.1987 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%