methyl 3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate

• ChemBase ID: 174451
• Molecular Formular: C26H24N2O2
• Molecular Mass: 396.48096
• Monoisotopic Mass: 396.18377802
• SMILES: c1(ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N2O2/c1-30-25(29)18-17-24-19-28(20-27-24)26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20H,17-18H2,1H3
• InChIKey: FSUWVSSCCGVYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[1-(triphenylmethyl)imidazol-4-yl]propanoate
• Synonyms: 1-(Triphenylmethyl)-1H-imidazole-4-propanoic Acid Methyl Ester; 3-(1-Triphenylmethyl-1H-imidazol-4-yl)propionic Acid Methyl Ester; Methyl 3-(1-Tritylimidazol-4-yl) Propionate

Database IDs

• CAS Number: 102676-60-8
• PubChem SID: 164230361
• PubChem CID: 10475868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7052574
• LogD (pH = 7.4): 5.3121295
• Log P: 5.337534
• Molar Refractivity: 119.2136 cm^3
• Polarizability: 45.8312 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: -20°C Freezer