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

• ChemBase ID: 803370
• Molecular Formular: C22H19BN2O2
• Molecular Mass: 354.20946
• Monoisotopic Mass: 354.15395826
• SMILES: B(O)(O)c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OB(c1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C22H19BN2O2/c26-23(27)21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,26-27H
• InChIKey: QTDGLFQIBCUAAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.918024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0974226
• LogD (pH = 7.4): 5.2632613
• Log P: 5.4269
• Molar Refractivity: 103.8187 cm^3
• Polarizability: 40.922222 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%