1-(2-phenylethyl)-1H-imidazole

• ChemBase ID: 798291
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(cncc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCn1cncc1
• InChI: InChI=1S/C11H12N2/c1-2-4-11(5-3-1)6-8-13-9-7-12-10-13/h1-5,7,9-10H,6,8H2
• InChIKey: SSENHTOBLYRWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-imidazole
• IUPAC Traditional name: 1-(2-phenylethyl)imidazole
• Synonyms: 1-phenethylimidazole

Database IDs

• CAS Number: 49823-14-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5590023
• LogD (pH = 7.4): 2.0232143
• Log P: 2.091586
• Molar Refractivity: 53.2771 cm^3
• Polarizability: 20.279478 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%