ethyl 2-(1H-imidazol-1-yl)benzoate

• ChemBase ID: 289348
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: O=C(OCC)c1ccccc1n1ccnc1
• Canonical SMILES: CCOC(=O)c1ccccc1n1cncc1
• InChI: InChI=1S/C12H12N2O2/c1-2-16-12(15)10-5-3-4-6-11(10)14-8-7-13-9-14/h3-9H,2H2,1H3
• InChIKey: GKOGBVKQBZZPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: ethyl 2-(imidazol-1-yl)benzoate
• Synonyms: Ethyl 2-(1H-imidazol-1-yl)benzoate

Database IDs

• CAS Number: 117296-92-1
• MDL Number: MFCD14706144
• PubChem SID: 180674879
• PubChem CID: 14459151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1121846
• LogD (pH = 7.4): 1.7135371
• Log P: 1.751
• Molar Refractivity: 70.7803 cm^3
• Polarizability: 23.67903 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%