ethyl 1-(triphenylmethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 75819
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: n1cn(cc1C(=O)OCC)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H22N2O2/c1-2-29-24(28)23-18-27(19-26-23)25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
• InChIKey: KXDKACKOPKUCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(triphenylmethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(triphenylmethyl)imidazole-4-carboxylate
• Synonyms: Ethyl 1-trityl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 53525-60-3
• MDL Number: MFCD06204799
• PubChem SID: 162040737
• PubChem CID: 618225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7734323
• LogD (pH = 7.4): 5.781439
• Log P: 5.7815423
• Molar Refractivity: 115.3616 cm^3
• Polarizability: 43.970318 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%