ethyl 2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)acetate

• ChemBase ID: 264188
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: c1(C(C(=O)OCC)O)n(ccn1)C
• Canonical SMILES: CCOC(=O)C(c1nccn1C)O
• InChI: InChI=1S/C8H12N2O3/c1-3-13-8(12)6(11)7-9-4-5-10(7)2/h4-6,11H,3H2,1-2H3
• InChIKey: PFRHQLSSLNLGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-hydroxy-2-(1-methylimidazol-2-yl)acetate
• Synonyms: ethyl 2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)acetate

Database IDs

• MDL Number: MFCD09475553
• PubChem SID: 164320098
• PubChem CID: 17750369

CALCULATED PROPERTIES

• Acid pKa: 11.117899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37661448
• LogD (pH = 7.4): -0.1235663
• Log P: -0.11871141
• Molar Refractivity: 45.5502 cm^3
• Polarizability: 17.730722 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -0.571

Product Information

• Purity: 95%