4-[1-(triphenylmethyl)-1H-imidazol-4-yl]butanoic acid

• ChemBase ID: 811181
• Molecular Formular: C26H24N2O2
• Molecular Mass: 396.48096
• Monoisotopic Mass: 396.18377802
• SMILES: C(=O)(CCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: OC(=O)CCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N2O2/c29-25(30)18-10-17-24-19-28(20-27-24)26(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,19-20H,10,17-18H2,(H,29,30)
• InChIKey: IHSMTAHISORELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(triphenylmethyl)-1H-imidazol-4-yl]butanoic acid
• IUPAC Traditional name: 4-[1-(triphenylmethyl)imidazol-4-yl]butanoic acid
• Synonyms: 4-(1-TRITYL-1H-IMIDAZOL-4-YL)-BUTYRIC ACID

Database IDs

• CAS Number: 102676-84-6

CALCULATED PROPERTIES

• Acid pKa: 3.8344216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.31505
• LogD (pH = 7.4): 3.2202482
• Log P: 4.374196
• Molar Refractivity: 119.0455 cm^3
• Polarizability: 45.570015 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%