4,5-diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate

• ChemBase ID: 241363
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1(c(n(cn1)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n(C)cnc1C(=O)OCC
• InChI: InChI=1S/C10H14N2O4/c1-4-15-9(13)7-8(10(14)16-5-2)12(3)6-11-7/h6H,4-5H2,1-3H3
• InChIKey: UCXNJCCDGQJSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 1-methylimidazole-4,5-dicarboxylate
• Synonyms: 4,5-diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate

Database IDs

• MDL Number: MFCD18651756
• PubChem SID: 164297273
• PubChem CID: 13859764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9047449
• LogD (pH = 7.4): 0.9048715
• Log P: 0.90487313
• Molar Refractivity: 56.9628 cm^3
• Polarizability: 21.560228 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Product Information

• Purity: 95%