{2-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]phenyl}boronic acid

• ChemBase ID: 816131
• Molecular Formular: C26H21BN4O2
• Molecular Mass: 432.28154
• Monoisotopic Mass: 432.17575633
• SMILES: B(O)(O)c1c(cccc1)c1nn(nn1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OB(c1ccccc1c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C26H21BN4O2/c32-27(33)24-19-11-10-18-23(24)25-28-30-31(29-25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,32-33H
• InChIKey: LFUCLSFLKKJFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]phenyl}boronic acid
• IUPAC Traditional name: 2-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenylboronic acid
• Synonyms: [2-[2-(TRIPHENYLMETHYL)-2H-TETRAZOL-5-YL]PHENYL]BORONIC ACID

Database IDs

• CAS Number: 143722-25-2

CALCULATED PROPERTIES

• Acid pKa: 8.286282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.3619943
• LogD (pH = 7.4): 7.309908
• Log P: 7.3627
• Molar Refractivity: 148.2319 cm^3
• Polarizability: 49.42801 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%