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

• ChemBase ID: 276651
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(nc([nH]c1)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(n1)CC(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)4-8-10-5-7(11-8)9(12)13-3/h5-6H,4H2,1-3H3,(H,10,11)
• InChIKey: BWPYGFYYEUZJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16699424
• PubChem SID: 164332561
• PubChem CID: 54594286

CALCULATED PROPERTIES

• Molar Refractivity: 48.8833 cm^3
• Polarizability: 18.883884 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.054308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5523669
• LogD (pH = 7.4): 1.5977403
• Log P: 1.5992914

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%