ethyl 2-(1-benzyl-1H-imidazol-2-yl)-2-hydroxyacetate

• ChemBase ID: 264307
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(n(ccn1)Cc1ccccc1)C(C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C(c1nccn1Cc1ccccc1)O
• InChI: InChI=1S/C14H16N2O3/c1-2-19-14(18)12(17)13-15-8-9-16(13)10-11-6-4-3-5-7-11/h3-9,12,17H,2,10H2,1H3
• InChIKey: GTJJXQOEAAIQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-benzyl-1H-imidazol-2-yl)-2-hydroxyacetate
• IUPAC Traditional name: ethyl 2-(1-benzylimidazol-2-yl)-2-hydroxyacetate
• Synonyms: ethyl 2-(1-benzyl-1H-imidazol-2-yl)-2-hydroxyacetate

Database IDs

• MDL Number: MFCD13196311
• PubChem SID: 164320217
• PubChem CID: 45792548

CALCULATED PROPERTIES

• Acid pKa: 11.111872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3748559
• LogD (pH = 7.4): 1.6015884
• Log P: 1.6057616
• Molar Refractivity: 70.1628 cm^3
• Polarizability: 27.255856 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.947

Product Information

• Purity: 95%