methyl 1-benzyl-1H-imidazole-5-carboxylate

• ChemBase ID: 289745
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: O=C(c1cncn1Cc1ccccc1)OC
• Canonical SMILES: COC(=O)c1cncn1Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
• InChIKey: DOTNQIPIURWNFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 3-benzylimidazole-4-carboxylate
• Synonyms: Methyl 1-benzyl-1H-imidazole-5-carboxylate

Database IDs

• CAS Number: 73941-33-0
• PubChem SID: 180675276
• PubChem CID: 96879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6906873
• LogD (pH = 7.4): 1.7259206
• Log P: 1.7264031
• Molar Refractivity: 60.4249 cm^3
• Polarizability: 22.928226 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%