ethyl 1-benzyl-1H-imidazole-2-carboxylate

• ChemBase ID: 259134
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n(ccn1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-2-17-13(16)12-14-8-9-15(12)10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• InChIKey: IKHCKQVOPBTOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-benzylimidazole-2-carboxylate
• Synonyms: ethyl 1-benzyl-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD11857953
• PubChem SID: 164315044
• PubChem CID: 39869052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3389914
• LogD (pH = 7.4): 2.3407326
• Log P: 2.3407547
• Molar Refractivity: 64.7732 cm^3
• Polarizability: 24.772875 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%