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

• ChemBase ID: 262776
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(C(=O)C(=O)OCC)n(ccn1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-2-19-14(18)12(17)13-15-8-9-16(13)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• InChIKey: NKZUJMUWVIAADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195877
• PubChem SID: 164318686
• PubChem CID: 45792157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4306085
• LogD (pH = 7.4): 2.4337072
• Log P: 2.4337468
• Molar Refractivity: 69.7147 cm^3
• Polarizability: 26.704294 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%