ethyl 2-[5-(4-acetamidophenyl)-1H-imidazol-1-yl]acetate

• ChemBase ID: 798399
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C(C(=O)OCC)n1cncc1c1ccc(cc1)NC(=O)C
• Canonical SMILES: CCOC(=O)Cn1cncc1c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C15H17N3O3/c1-3-21-15(20)9-18-10-16-8-14(18)12-4-6-13(7-5-12)17-11(2)19/h4-8,10H,3,9H2,1-2H3,(H,17,19)
• InChIKey: CNAJDIBXARDLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(4-acetamidophenyl)-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(4-acetamidophenyl)imidazol-1-yl]acetate
• Synonyms: 5-(4-(acetylamino)phenyl)-1h-imidazole-2-acetic acid ethyl ester

Database IDs

• CAS Number: 908007-24-9

CALCULATED PROPERTIES

• Acid pKa: 14.169626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3968247
• LogD (pH = 7.4): 0.8340882
• Log P: 0.86407405
• Molar Refractivity: 79.3885 cm^3
• Polarizability: 31.088516 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%