[1-(triphenylmethyl)-1H-1,2,3-benzotriazol-5-yl]boronic acid

• ChemBase ID: 803374
• Molecular Formular: C25H20BN3O2
• Molecular Mass: 405.2562
• Monoisotopic Mass: 405.1648573
• SMILES: B(O)(O)c1cc2c(n(nn2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• Canonical SMILES: OB(c1ccc2c(c1)nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C25H20BN3O2/c30-26(31)22-16-17-24-23(18-22)27-28-29(24)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18,30-31H
• InChIKey: UAIFQDYVIWPXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(triphenylmethyl)-1H-1,2,3-benzotriazol-5-yl]boronic acid
• IUPAC Traditional name: 1-(triphenylmethyl)-1,2,3-benzotriazol-5-ylboronic acid
• Synonyms: (1-TRITYL-1H-1,2,3-BENZOTRIAZOL-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.572074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.908734
• LogD (pH = 7.4): 5.8809676
• Log P: 5.9091
• Molar Refractivity: 128.8698 cm^3
• Polarizability: 47.580788 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%