methyl 2-methyl-4-(2-methylpropyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 798494
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: [nH]1c(nc(c1C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)c1[nH]c(nc1CC(C)C)C
• InChI: InChI=1S/C10H16N2O2/c1-6(2)5-8-9(10(13)14-4)12-7(3)11-8/h6H,5H2,1-4H3,(H,11,12)
• InChIKey: PUNKXLPHGNKGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4-(2-methylpropyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 2-methyl-5-(2-methylpropyl)-3H-imidazole-4-carboxylate
• Synonyms: methyl 4-isobutyl-2-methyl-1h-imidazole-5-carboxylate

Database IDs

• CAS Number: 1150617-77-8

CALCULATED PROPERTIES

• Acid pKa: 10.207146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3342174
• LogD (pH = 7.4): 1.4622853
• Log P: 1.4648124
• Molar Refractivity: 53.7243 cm^3
• Polarizability: 20.64176 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%