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

• ChemBase ID: 798498
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [nH]1c(nc(c1C(=O)OC)C(=O)OC)CCC
• Canonical SMILES: CCCc1[nH]c(c(n1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C10H14N2O4/c1-4-5-6-11-7(9(13)15-2)8(12-6)10(14)16-3/h4-5H2,1-3H3,(H,11,12)
• InChIKey: FGBHVVBYDOTMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 2-propyl-1H-imidazole-4,5-dicarboxylate
• Synonyms: 2-propyl-1h-imidazole-4,5-dicarboxylic acid dimethyl ester

Database IDs

• CAS Number: 124750-59-0

CALCULATED PROPERTIES

• Acid pKa: 5.740319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.067472
• LogD (pH = 7.4): 0.385952
• Log P: 1.2357504
• Molar Refractivity: 56.2375 cm^3
• Polarizability: 21.563007 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%