ethyl 2-(1-benzyl-1H-imidazol-2-yl)acetate hydrochloride

• ChemBase ID: 261205
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c1(n(ccn1)Cc1ccccc1)CC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)Cc1nccn1Cc1ccccc1.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-2-18-14(17)10-13-15-8-9-16(13)11-12-6-4-3-5-7-12;/h3-9H,2,10-11H2,1H3;1H
• InChIKey: YSQFZJHHRLGAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912815
• PubChem SID: 164317115
• PubChem CID: 21264563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7394198
• LogD (pH = 7.4): 2.3007135
• Log P: 2.3209202
• Molar Refractivity: 68.8246 cm^3
• Polarizability: 26.624817 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%