methyl 2-(4-methyl-1H-imidazol-1-yl)acetate

• ChemBase ID: 180410
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1nc(cn1CC(=O)OC)C
• Canonical SMILES: COC(=O)Cn1cnc(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-6-3-9(5-8-6)4-7(10)11-2/h3,5H,4H2,1-2H3
• InChIKey: FGLBWAGHMWYXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methyl-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-methylimidazol-1-yl)acetate
• Synonyms: 1H-Imidazole-1-aceticacid, 4-methyl-, methyl ester

Database IDs

• CAS Number: 339526-03-3
• PubChem SID: 164236320
• PubChem CID: 45082091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.96353257
• LogD (pH = 7.4): -0.2205399
• Log P: -0.16630061
• Molar Refractivity: 39.3547 cm^3
• Polarizability: 15.238231 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true