ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylate

• ChemBase ID: 82683
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1cn(c(c1C(=O)OCC)C)Cc1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1ncn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-10(2)17(9-16-13)8-11-4-6-12(15)7-5-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: HEXZFLKBFCEEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-chlorophenyl)methyl]-5-methylimidazole-4-carboxylate
• Synonyms: ethyl 1-(4-chlorobenzyl)-5-methylimidazole-4-carboxylate

Database IDs

• CAS Number: 208753-36-0
• MDL Number: MFCD00135064
• PubChem SID: 162069802
• PubChem CID: 2778944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1029582
• LogD (pH = 7.4): 3.151996
• Log P: 3.1526663
• Molar Refractivity: 74.8785 cm^3
• Polarizability: 28.418314 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true