[1-(triphenylmethyl)-1H-imidazol-4-yl]methyl acetate

• ChemBase ID: 802902
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: O(C(=O)C)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)OCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N2O2/c1-20(28)29-18-24-17-27(19-26-24)25(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3
• InChIKey: YNVRNJRVLZDDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(triphenylmethyl)-1H-imidazol-4-yl]methyl acetate
• IUPAC Traditional name: [1-(triphenylmethyl)imidazol-4-yl]methyl acetate
• Synonyms: (1-TRITYL-1H-IMIDAZOL-4-YL)METHYL ACETATE

Database IDs

• CAS Number: 183500-34-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6636415
• LogD (pH = 7.4): 4.983832
• Log P: 4.9906545
• Molar Refractivity: 114.4049 cm^3
• Polarizability: 43.982735 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%