ethyl 1-(ethoxymethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 90130
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: n1cn(cc1C(=O)OCC)COCC
• Canonical SMILES: CCOCn1cnc(c1)C(=O)OCC
• InChI: InChI=1S/C9H14N2O3/c1-3-13-7-11-5-8(10-6-11)9(12)14-4-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: DNGLXMVZHDGPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(ethoxymethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(ethoxymethyl)imidazole-4-carboxylate
• Synonyms: Ethyl 1-(ethoxymethyl)-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 957062-83-8
• MDL Number: MFCD09878405
• PubChem SID: 162076985
• PubChem CID: 26967031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0373485
• LogD (pH = 7.4): 1.0444293
• Log P: 1.0445205
• Molar Refractivity: 50.913 cm^3
• Polarizability: 19.686483 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%