4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate

• ChemBase ID: 167288
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(c([nH]c(n1)CCC)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCc1nc(c([nH]1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H18N2O4/c1-4-7-8-13-9(11(15)17-5-2)10(14-8)12(16)18-6-3/h4-7H2,1-3H3,(H,13,14)
• InChIKey: ZQPMIDPIXSMOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• Synonyms: 2-Propyl-1H-imidazole-4,5-dicarboxylic Acid 4,5-Diethyl Ester; Diethyl-2-propylimidazole-4,5-dicarboxylate; 2-propyl-1h-imidazole-4,5-dicarboxylic acid diethyl ester; Diethyl 2-propylimidazole-4,5-dicarboxylate

Database IDs

• CAS Number: 144689-94-1
• MDL Number: MFCD08062365
• PubChem SID: 162261421
• PubChem CID: 10286015

CALCULATED PROPERTIES

• Acid pKa: 5.726983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7770625
• LogD (pH = 7.4): 1.0978541
• Log P: 1.9493663
• Molar Refractivity: 65.7347 cm^3
• Polarizability: 25.211832 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light Yellow Solid
• Melting Point: 84-86°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 97%