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

• ChemBase ID: 53286
• Molecular Formular: C26H21BN4O2
• Molecular Mass: 432.28154
• Monoisotopic Mass: 432.17575633
• SMILES: n1nnn(c1c1ccccc1B(O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OB(c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C26H21BN4O2/c32-27(33)24-19-11-10-18-23(24)25-28-29-30-31(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: LCOAZIDDOCSTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}boronic acid
• IUPAC Traditional name: 2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenylboronic acid
• Synonyms: 2-2-(Triphenylmethyl)-2H-tetrazol-5-ylphenylboronic acid; B-[2-[2-(Triphenylmethyl)-2H-tetrazol-5-yl]phenyl]boronic Acid; [2-[2-(Triphenylmethyl)-2H-tetrazol-5-yl]phenyl]boronic Acid; 2-(2-Trityl-2H-tetrazol-5-yl)phenylboronic Acid

Database IDs

• CAS Number: 143722-25-2
• MDL Number: MFCD00521799
• PubChem SID: 162058049
• PubChem CID: 10342745

CALCULATED PROPERTIES

• Acid pKa: 8.368339
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.1698155
• LogD (pH = 7.4): 6.126255
• Log P: 6.1704
• Molar Refractivity: 148.2319 cm^3
• Polarizability: 49.43568 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 146-149°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T890000

An intermediate in the synthesis of Losartan

REFERENCES

• Almansa, C., et al.: J. Med. Chem., 40, 547 (1997)
• Cappelli, A., et al.: J. Med. Chem., 51, 2137 (1997)