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

• ChemBase ID: 89933
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: n1c[nH]c(c1C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cnc1C(=O)OCC
• InChI: InChI=1S/C9H12N2O4/c1-3-14-8(12)6-7(11-5-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: NQKKUSLBNWTXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 1H-imidazole-4,5-dicarboxylate
• Synonyms: diethyl 1h-imidazole-4,5-dicarboxylate; Diethyl 1H-imidazole-4,5-dicarboxylate 98%

Database IDs

• CAS Number: 1080-79-1
• MDL Number: MFCD00723829
• PubChem SID: 162076788
• PubChem CID: 350670

CALCULATED PROPERTIES

• Acid pKa: 5.3300457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34755307
• LogD (pH = 7.4): -0.27964488
• Log P: 0.6811971
• Molar Refractivity: 52.0661 cm^3
• Polarizability: 19.81564 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-216°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%